Version2.1 2021-01-14T15:28:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1CN2C(=C([C@@H](CC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCC=C)C C37576316 RHF 6-31G(d) (6D,7F) Cc1ccccc1CN2C(=C([C@@H](CC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCC=C)C C01[X(C25H24F3N1O3)] 162 C1 528 C=CCOC(=O)C1=C(C)N(C(=O)C[C@H]1c1ccc(cc1)C(F)(F)F)Cc1ccccc1C C=CCOC(=O)C1=C(C)N(C(=O)C[C@H]1c1ccc(cc1)C(F)(F)F)Cc1ccccc1C Cc1ccccc1CN2C(=C([C@@H](CC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCC=C)C InChIKey=XUXUMSHHZAMIOH-NRFANRHFSA-N InChI=1S/C25H24F3NO3/c1-4-13-32-24(31)23-17(3)29(15-19-8-6-5-7-16(19)2)22(30)14-21(23)18-9-11-20(12-10-18)25(26,27)28/h4-12,21H,1,13-15H2,2-3H3/t21-/m0/s1 InChI=1/C25H24F3NO3/c1-4-13-32-24(31)23-17(3)29(15-19-8-6-5-7-16(19)2)22(30)14-21(23)18-9-11-20(12-10-18)25(26,27)28/h4-12,21H,1,13-15H2,2-3H3/t21-/m0/s1 Cc1ccccc1CN2C(=C([C@@H](CC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCC=C)C C01[X(C25H24F3N1O3)] 162 C01 528 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|4.427818|6.828727|7.973011|13.807499|36.858105| |5.008180|7.921744|6.930391|7.963070|13.732738|36.858105| |7.493074|13.586443|7.933348|6.832159|7.886550|13.753504|36.858105| |6.524194|7.573933|5.029930|4.420882|4.984890|7.490092|12.524539|36.858105| |4.347212|5.000492|3.863366|3.710453|4.445802|6.572755|7.530471|13.009925|53.358707| |3.625608|4.050377|3.304047|3.237068|3.838883|5.218970|5.508784|7.605849|18.442599|36.858105| |2.915466|3.171057|2.698998|2.686249|3.144480|3.992795|4.034972|5.136345|10.843686|14.154256|36.858105| |2.657004|2.866339|2.472812|2.474050|2.882381|3.582452|3.579091|4.465786|9.111537|7.640591|12.552088|36.858105| |2.334981|2.526894|2.236806|2.272863|2.645718|3.179970|3.084301|3.635499|6.847859|5.805923|9.005628|17.646209|0.500000| |2.883077|3.214787|2.771741|2.812530|3.365329|4.291919|4.149452|5.040858|10.615553|6.821439|7.686611|12.439393|0.250528|36.858105| |3.702673|4.198144|3.421830|3.369045|4.036592|5.570947|5.808751|7.888384|18.728437|7.793508|6.685633|7.541555|0.155189|12.671957|36.858105| |3.884865|4.359775|3.564039|3.458708|4.027024|5.336470|5.734930|7.144902|11.511560|5.392565|4.728032|5.331742|0.119726|8.024211|15.954602|73.516695| |2.520929|2.604857|2.240238|2.190589|2.464463|2.985461|3.115554|3.951770|7.164780|5.549436|7.433011|12.464145|0.251158|7.507936|5.913773|8.459737|36.858105| |2.166338|2.229601|1.962554|1.934497|2.155681|2.531147|2.595745|3.128129|5.309508|3.997561|5.027761|7.572676|0.204522|5.777993|4.499319|7.002208|13.670446|36.858105| |2.020329|2.033764|1.798139|1.754138|1.917175|2.214266|2.305468|2.752731|4.413097|3.267339|3.856851|5.013656|0.134042|4.213371|3.632177|5.965368|7.883939|13.807056|36.858105| |2.125364|2.089382|1.828044|1.754421|1.891889|2.188838|2.337613|2.841206|4.409775|3.243426|3.680977|4.408814|0.111868|3.754615|3.497214|5.823606|6.819198|7.952183|13.724304|36.858105| |2.454544|2.385384|2.043427|1.936010|2.087198|2.458967|2.691548|3.410469|5.303218|3.916851|4.364430|4.967370|0.117864|4.120517|4.043768|6.576205|7.892210|6.904697|7.955615|13.785247|36.858105| |2.729266|2.719382|2.294801|2.187408|2.407077|2.917802|3.188830|4.215821|7.127741|5.417641|6.352354|7.431787|0.157993|5.553723|5.366819|8.054935|13.733455|7.984697|6.891788|7.940475|13.736788|36.858105| |1.907061|1.850419|1.639005|1.568078|1.666718|1.892081|2.021172|2.392939|3.569723|2.611480|2.869964|3.272146|0.085410|2.915385|2.786808|4.780780|4.435819|5.056585|7.626237|12.686946|7.598966|5.038916|36.858105| |1.777207|1.735880|1.553666|1.495561|1.588154|1.785740|1.887590|2.192298|3.255293|2.343937|2.557681|2.963210|0.078768|2.741217|2.597887|4.549942|3.848183|4.593703|6.806531|8.133378|5.375969|4.064528|14.380392|97.533100| |1.985669|1.888717|1.665286|1.573894|1.653535|1.872709|2.032849|2.413184|3.490836|2.518927|2.678808|2.947901|0.075558|2.689035|2.677929|4.670487|3.839655|4.031472|5.294863|8.120185|6.931751|4.617631|14.394208|20.089139|97.533100| |1.743632|1.696495|1.515578|1.456503|1.545833|1.740526|1.844603|2.154999|3.210598|2.410937|2.675201|2.970373|0.079544|2.594991|2.454395|4.157835|3.871058|4.384943|6.125888|8.124468|5.853354|4.275583|14.359683|20.170232|20.143829|97.533100| |2.506453|2.677051|2.344632|2.343251|2.682666|3.228358|3.232925|3.856667|6.892403|7.720668|12.843399|7.418661|0.198655|4.999760|4.397379|6.144038|5.711761|4.367308|3.512462|3.365533|3.873531|5.132572|2.706324|5.390665|5.650860|5.906770|36.858105| |2.498185|2.642164|2.327500|2.311228|2.603604|3.077709|3.117243|3.636813|6.027422|6.551422|7.950907|5.154679|0.137215|3.929915|3.706087|5.375565|4.369228|3.504405|2.980885|2.948980|3.407781|4.265413|2.455967|4.885193|5.235239|5.436209|15.941966|73.516695| |2.167824|2.302566|2.054967|2.071090|2.356467|2.761109|2.724431|3.163526|5.497204|5.324684|8.181812|7.074435|0.230205|4.671454|3.831526|5.528958|5.775286|4.841800|3.813555|3.479809|3.779862|4.779299|2.796113|5.619251|5.667930|6.215359|14.347235|15.366674|73.516695| |1.917207|2.013858|1.825772|1.840025|2.058334|2.345126|2.316935|2.618972|4.292635|3.965213|5.207221|4.645878|0.146171|3.466801|2.984052|4.490645|4.219210|3.834649|3.257814|3.028972|3.207182|3.756003|2.547819|5.140897|5.189063|5.859432|8.105472|12.929998|23.771295|36.858105| |1.709867|1.793672|1.644369|1.666156|1.856528|2.084047|2.042892|2.276168|3.684972|3.211078|4.083407|4.077916|0.134800|3.171171|2.671697|4.114030|3.847169|3.815162|3.290777|2.945485|2.960098|3.327620|2.520778|5.194932|5.030468|5.882133|5.290393|8.297360|14.366575|12.724463|36.858105| |1.573523|1.629645|1.498383|1.508181|1.658732|1.845273|1.828317|2.033811|3.215957|2.726599|3.337461|3.392472|0.107643|2.719805|2.345353|3.687913|3.407955|3.513331|3.206169|2.900245|2.841604|3.051153|2.558708|5.279705|5.071180|6.161310|4.099166|6.715671|9.826832|7.663812|14.462821|36.858105| |3.818520|4.269809|3.518917|3.415574|3.949201|5.146086|5.513795|6.674014|10.533159|12.595746|7.532028|4.857528|0.115466|4.474382|5.073642|7.195678|3.965732|3.094645|2.660175|2.693578|3.205763|4.068206|2.261089|4.575977|4.996561|4.795132|6.407153|12.152226|7.926052|3.652698|2.912025|2.505814|36.858105| |17.528610|8.791575|5.896949|4.288089|3.949543|4.555421|6.614204|6.549159|6.012338|3.854033|3.065981|2.718551|0.066127|2.853435|3.606232|6.451015|2.596286|2.206606|2.061936|2.191967|2.570154|2.865836|1.964203|4.067175|4.620319|4.066573|2.671483|4.820350|4.047856|2.021383|1.780837|1.639596|4.244964|0.500000| |17.539940|8.802217|5.885501|4.286988|3.956088|4.572065|6.649561|6.613759|6.043283|3.576184|2.926386|2.743305|0.066380|3.010619|3.942244|7.669074|2.659732|2.290235|2.152654|2.283837|2.647552|2.914719|2.049588|4.306013|4.842539|4.161426|2.481164|4.324299|3.854189|1.906203|1.712855|1.583039|3.564945|0.302321|0.500000| |17.591654|8.863279|7.353386|4.790804|3.985966|4.183144|5.550863|4.773152|4.758691|3.021764|2.507144|2.309658|0.057325|2.490286|3.082742|5.776872|2.207216|1.932693|1.820657|1.912543|2.175389|2.373141|1.742371|3.679245|4.094289|3.607620|2.206227|3.935725|3.441654|1.737087|1.562328|1.447337|3.206786|0.302512|0.302384|0.500000| |7.089309|8.948041|17.705192|8.936519|5.667234|4.980764|5.643732|4.103213|4.403563|2.834353|2.371211|2.190358|0.055470|2.416669|2.916279|5.431180|2.021410|1.791561|1.662250|1.699801|1.890091|2.086682|1.542913|3.299183|3.550555|3.220818|2.099028|3.731713|3.303724|1.672085|1.514643|1.391800|3.029082|0.153978|0.153335|0.228830|0.500000| |4.100161|5.622082|8.910997|17.716041|8.914445|5.649762|4.930705|3.538083|4.193190|2.762035|2.357372|2.193126|0.056774|2.466325|2.860658|5.228234|1.958815|1.755003|1.602567|1.598953|1.746218|1.949224|1.442435|3.111858|3.256173|3.030169|2.098421|3.696270|3.343121|1.692343|1.545735|1.406330|2.915867|0.099563|0.099480|0.114252|0.215795|0.500000| |3.542467|4.928962|5.653910|8.915370|17.716350|8.917023|5.629239|4.071672|5.302796|3.498664|2.976431|2.764344|0.072075|3.225780|3.668506|6.435132|2.342357|2.078511|1.842540|1.797145|1.956604|2.247446|1.587235|3.422880|3.516141|3.329861|2.583792|4.440653|4.102579|2.028981|1.847398|1.645815|3.559050|0.089997|0.090146|0.090691|0.124333|0.214102|0.500000| |4.077952|5.636598|4.983693|5.670866|8.957100|17.741581|8.933731|6.931280|10.294651|6.112531|4.707886|4.226648|0.104299|5.264792|6.610618|10.351041|3.337532|2.803464|2.393989|2.324353|2.597979|3.149485|1.980899|4.206853|4.350192|4.102152|3.678048|6.052443|5.581181|2.605814|2.310595|2.015892|5.550337|0.107080|0.107528|0.096016|0.108028|0.124445|0.216594|0.500000| |6.663664|6.815290|4.648262|3.998480|4.317957|5.913047|8.928964|17.658466|12.655499|5.826193|4.437603|4.187222|0.094876|4.832273|7.708308|14.743825|3.940375|3.175612|2.852758|2.988205|3.594145|4.311601|2.528983|5.239807|5.816287|5.031675|3.398685|5.639345|5.141177|2.417137|2.142291|1.940487|4.968250|0.175117|0.218698|0.135750|0.109309|0.090967|0.099927|0.152498|0.500000| |6.781736|6.851370|4.650575|3.981948|4.281243|5.837731|8.875060|17.639645|12.506265|7.350766|4.978989|4.106351|0.094096|4.253603|5.860861|9.329194|3.760410|2.973131|2.662532|2.808530|3.438396|4.197412|2.387868|4.850233|5.482288|4.891566|3.942716|6.894731|5.625806|2.663591|2.277857|2.047016|7.589062|0.220634|0.181082|0.137151|0.109594|0.090646|0.099034|0.150069|0.305281|0.500000| |2.646123|2.896718|2.537635|2.569062|3.006815|3.679213|3.587778|4.227028|7.820718|4.983096|5.542495|8.711741|0.206664|17.631560|9.071623|13.554231|7.058223|6.277786|4.591242|3.934713|4.102805|5.182527|3.060665|6.652582|6.268907|6.025337|4.059259|5.852301|7.113587|3.101981|2.954288|2.594855|3.590821|0.071943|0.077972|0.064403|0.062346|0.063456|0.080753|0.120097|0.119027|0.100458|0.500000| |2.756054|3.166788|2.805654|2.942026|3.635000|4.578821|4.108292|4.601634|9.173204|6.275188|6.858619|8.875383|0.226099|17.510309|9.087236|11.633523|5.524870|4.621830|3.512973|3.133367|3.369181|4.314448|2.523163|5.398397|5.260828|5.163414|4.808271|6.831729|8.064087|3.423204|3.150874|2.661964|4.401170|0.075268|0.078260|0.066818|0.067482|0.071984|0.099774|0.165782|0.118111|0.108225|0.301695|0.500000| |2.027100|2.117555|1.891434|1.891694|2.124314|2.466596|2.466823|2.883313|4.893842|3.695611|4.657910|7.077844|0.223285|5.747774|4.207684|6.589075|8.900983|17.706379|8.971527|5.659438|4.967641|5.663405|4.123308|8.925057|7.557421|8.382728|4.137494|5.888341|8.528142|3.834285|4.005749|3.638130|2.899968|0.056903|0.059058|0.050573|0.047922|0.047954|0.057684|0.076768|0.080392|0.075320|0.180537|0.134961|0.500000| |1.827617|1.842804|1.650818|1.619473|1.762479|2.004818|2.065856|2.406324|3.786582|2.793904|3.244665|4.100457|0.114492|3.606663|3.115210|5.226663|5.625620|8.941695|17.733647|8.903596|5.653587|4.963039|7.066993|16.816059|10.876280|13.641475|3.028101|4.649838|5.935412|2.954930|3.095623|3.092220|2.331155|0.051523|0.053930|0.046215|0.042629|0.041427|0.047413|0.060001|0.069215|0.064555|0.110963|0.086612|0.216770|0.500000| |2.510529|2.377983|2.030378|1.898172|2.015886|2.356996|2.625921|3.319499|4.903218|3.596059|3.814831|4.057638|0.097470|3.506037|3.606455|6.007021|5.634135|4.970704|5.652795|8.927933|17.745916|8.928983|7.021169|11.097930|17.565952|12.619455|3.463236|5.647192|5.865418|2.888640|2.643457|2.566077|3.076930|0.073871|0.075592|0.062061|0.052635|0.047633|0.052150|0.067906|0.098172|0.095521|0.095916|0.081799|0.107811|0.124199|0.500000| |3.117379|3.076238|2.535979|2.383227|2.616377|3.230004|3.644193|5.093683|8.543615|6.658313|7.089082|6.847619|0.142647|5.350929|5.723118|8.385536|8.909150|5.659542|4.964224|5.663829|8.966125|17.746041|4.114490|7.638089|9.018560|8.132046|5.526289|8.469427|8.325333|3.694593|3.146842|2.854917|4.962128|0.092980|0.091960|0.073965|0.063684|0.058378|0.066840|0.095731|0.141362|0.147249|0.130832|0.118422|0.124172|0.107736|0.217067|0.500000| |1.913606|1.977663|1.783852|1.775838|1.960585|2.231308|2.248317|2.567725|4.117040|3.775940|4.774345|4.202836|0.124646|3.170005|2.823233|4.295548|4.078065|3.684829|3.253731|3.131772|3.363286|3.848039|2.662719|5.274058|5.461929|6.230563|7.204002|12.862700|16.481469|17.628713|8.875476|7.225460|3.565792|0.056590|0.052924|0.048234|0.045661|0.045374|0.053182|0.067727|0.066252|0.073920|0.079493|0.084959|0.098663|0.081492|0.085553|0.106224|0.500000| |1.897794|2.011092|1.840820|1.870272|2.096449|2.364475|2.306828|2.551852|4.123796|3.831466|4.772488|4.076753|0.125926|3.207344|2.818266|4.262151|3.577588|3.234319|2.780930|2.616130|2.786267|3.245244|2.240373|4.570175|4.638993|5.122902|7.321859|13.305540|16.556356|17.606463|8.892887|6.013453|3.714065|0.055630|0.051838|0.047957|0.046817|0.047963|0.057806|0.072943|0.064624|0.072323|0.079140|0.090525|0.090555|0.070815|0.071026|0.091034|0.302132|0.500000| |1.684551|1.786456|1.649031|1.688154|1.896279|2.118802|2.043947|2.248325|3.663313|3.144477|3.976590|4.106784|0.141963|3.287104|2.705132|4.171753|3.717849|3.751022|3.170871|2.776640|2.762221|3.124364|2.376406|4.991893|4.742257|5.457394|4.866323|7.458432|12.776554|8.690359|17.677593|9.157832|2.820005|0.048308|0.046864|0.042805|0.042073|0.043608|0.052935|0.065906|0.058765|0.061591|0.085633|0.093128|0.114323|0.083949|0.068240|0.081843|0.171792|0.205263|0.500000| |1.570294|1.609485|1.474911|1.472566|1.606471|1.787494|1.792565|2.005863|3.131684|2.656570|3.200407|3.183712|0.097253|2.555659|2.256031|3.564215|3.295239|3.348491|3.153410|2.949806|2.915844|3.069463|2.641083|5.359870|5.270643|6.498204|3.950638|6.702861|8.942181|6.946992|9.089283|17.696701|2.477054|0.045749|0.043896|0.040172|0.038207|0.038129|0.043986|0.053719|0.053304|0.056747|0.067614|0.068598|0.092950|0.083879|0.074225|0.080352|0.216524|0.153227|0.173483|0.500000| |1.464922|1.517718|1.404884|1.418556|1.556061|1.716306|1.693075|1.865187|2.924461|2.424429|2.910144|3.033730|0.096498|2.511608|2.164137|3.448451|3.062918|3.262211|3.031736|2.706327|2.590654|2.732152|2.434509|5.128873|4.804400|5.883189|3.411532|5.590870|7.840275|5.491668|9.107952|17.719942|2.227098|0.042135|0.041034|0.037613|0.036363|0.036925|0.043090|0.051958|0.049799|0.051785|0.067777|0.068692|0.096016|0.083661|0.065148|0.070533|0.142659|0.129744|0.218325|0.289249|0.500000| |4.432438|5.301533|4.310036|4.185336|4.907447|6.614754|7.116862|7.520348|10.131087|8.886383|5.678160|4.141278|0.100090|4.137101|4.926043|7.292087|3.428461|2.759505|2.402670|2.429345|2.844394|3.498457|2.072220|4.250869|4.616821|4.374337|4.800343|8.888615|6.475816|3.070449|2.540714|2.214346|17.650897|0.135556|0.110264|0.102033|0.099880|0.096421|0.118299|0.186423|0.146910|0.231166|0.093984|0.116021|0.072667|0.059216|0.076560|0.115485|0.082810|0.087446|0.069376|0.060581|0.055518|0.500000| |3.195487|3.566871|3.096910|3.097817|3.586768|4.404486|4.399436|4.906764|7.810108|8.891256|7.025695|4.544716|0.114337|4.056158|4.249584|6.133183|3.666232|2.942209|2.525298|2.519292|2.926062|3.639965|2.132642|4.334191|4.664683|4.594870|7.142759|15.118791|8.648138|4.083848|3.160548|2.671722|17.723406|0.097185|0.082930|0.077040|0.075239|0.075313|0.093299|0.134840|0.108545|0.147817|0.091706|0.114939|0.078030|0.062166|0.077527|0.117897|0.108918|0.120545|0.084973|0.072983|0.065431|0.301364|0.500000| 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