Version2.2 2021-02-10T16:21:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)C2=C[C@H](N=N2)C(=O)N3[C@@]([C@@H]4CCCCC4=N3)(C(F)(F)F)O C64688050 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)C2=C[C@H](N=N2)C(=O)N3[C@@]([C@@H]4CCCCC4=N3)(C(F)(F)F)O C01[X(C20H21F3N4O2)] 144 C1 477 Cc1ccc(c(c1)C)C1=C[C@H](N=N1)C(=O)N1N=C2[C@H]([C@@]1(O)C(F)(F)F)CCCC2 Cc1ccc(c(c1)C)C1=C[C@H](N=N1)C(=O)N1N=C2[C@H]([C@@]1(O)C(F)(F)F)CCCC2 Cc1ccc(c(C)c1)C2=C[C@H](N=N2)C(=O)N3N=C4CCCC[C@H]4[C@@]3(O)C(F)(F)F InChIKey=FWNYQWJVHURLSW-DKSSEZFCSA-N InChI=1S/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,17,29H,3-6H2,1-2H3/t14-,17+,19-/m1/s1 InChI=1/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,17,29H,3-6H2,1-2H3/t14-,17+,19-/m1/s1 Cc1ccc(c(c1)C)C2=C[C@H](N=N2)C(=O)N3[C@@]([C@@H]4CCCCC4=N3)(C(F)(F)F)O 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|1.395559|1.554105|1.569083|1.736178|1.951855|1.926950|1.703069|2.149456|2.220535|2.620901|2.797387|0.081537|3.184085|2.882688|3.179437|5.071664|5.581688|4.798311|7.589800|0.189083|12.418535|36.858105| |1.485658|1.662184|1.676166|1.859315|2.103057|2.079691|1.829273|2.327138|2.394607|2.872105|3.001761|0.089626|3.348431|3.051108|3.256821|5.017526|5.708304|4.385366|6.404809|0.153559|7.508485|12.427785|36.858105| |1.598608|1.812720|1.854621|2.094672|2.381768|2.299355|1.989441|2.538115|2.796224|3.451898|3.744962|0.117304|4.028374|3.583532|3.985536|5.855718|7.197648|5.001758|7.291773|0.177846|6.303240|7.510383|12.401828|36.858105| |1.705592|1.959719|2.014864|2.314865|2.684336|2.564145|2.169961|2.863881|3.266620|4.196097|4.781087|0.145846|4.858475|4.196343|5.598659|7.805878|12.072610|8.048333|12.630667|0.250910|7.535952|6.642764|7.646390|12.726853|36.858105| |1.902714|2.229242|2.315155|2.726655|3.240789|3.025636|2.486977|3.372667|4.153224|5.759303|6.898914|0.213936|6.239639|5.245953|7.949262|9.707478|18.650572|8.000934|8.170611|0.182106|5.360206|4.650249|5.291376|7.817800|15.181507|53.358707| |1.772697|2.033481|2.046208|2.324990|2.747179|2.726355|2.300452|3.194712|3.248690|3.941486|4.182238|0.105626|4.604279|4.144633|5.874643|10.107656|10.644917|12.402267|7.351766|0.156363|6.293855|4.252126|3.891383|4.051302|5.639390|7.749515|36.858105| |1.895648|2.189432|2.203640|2.514946|2.993259|2.970007|2.487450|3.474633|3.531745|4.143763|4.321825|0.103554|4.951370|4.530867|6.142894|11.943147|9.079841|8.063480|5.091734|0.119947|4.395839|3.291941|3.105915|3.288691|4.343521|6.430976|14.478725|97.533100| |1.597350|1.800483|1.802808|2.011014|2.319787|2.321833|2.013485|2.678574|2.657601|3.096384|3.268789|0.084854|3.779566|3.447702|4.279629|7.679552|7.194799|8.081536|6.363593|0.145543|6.608033|4.326543|3.683065|3.593858|4.602924|5.876544|14.439792|20.172865|97.533100| |1.859375|2.137074|2.116188|2.389674|2.873405|2.938464|2.464240|3.600527|3.339297|4.145161|4.074571|0.104260|4.385729|4.062589|5.176611|8.285441|9.390311|8.064765|6.485563|0.133810|6.163750|4.402726|4.299841|4.352831|5.825785|8.025929|14.375756|20.122685|20.053815|97.533100| |1.624358|1.856047|1.926546|2.211871|2.515124|2.369724|2.026587|2.585598|3.051587|3.588078|4.370617|0.114741|5.045107|4.246666|6.572909|12.369703|10.878337|13.880432|7.958070|0.225777|5.471313|4.012097|3.549291|3.966230|5.558556|7.538637|8.039186|15.474574|15.499133|12.137702|73.516695| |17.533662|8.853550|6.489642|4.535697|3.960686|4.353994|6.066356|3.431928|3.045366|2.592032|2.239101|0.057654|3.214938|3.778611|2.021998|3.553911|2.515996|1.666636|1.526769|0.040186|1.421044|1.335899|1.409419|1.510997|1.618993|2.447537|1.716264|4.163148|3.500103|4.011090|2.813235|0.500000| |17.577914|8.833153|5.587360|4.185797|3.949207|4.723421|7.196094|3.834423|3.029988|2.657217|2.240625|0.058232|3.108535|3.601981|2.018993|3.483527|2.560525|1.692774|1.567396|0.040922|1.470792|1.391106|1.483636|1.582377|1.679312|2.531933|1.753739|4.199256|3.571246|4.180373|2.813165|0.301880|0.500000| |17.558221|8.843274|6.924206|4.661138|3.945449|4.215018|5.735729|3.293680|3.040317|2.606625|2.243371|0.058922|3.196876|3.744243|1.982583|3.418230|2.486982|1.631994|1.516982|0.039993|1.410123|1.341603|1.432385|1.544621|1.633343|2.470610|1.657092|3.949836|3.372030|3.899808|2.737008|0.302261|0.301547|0.500000| |6.984928|8.896123|17.701624|8.960478|5.621587|4.925774|5.668924|3.542463|4.156461|3.270107|2.844861|0.073594|4.322941|5.399374|2.417677|4.189592|2.914658|1.868457|1.707501|0.045330|1.547413|1.458917|1.552310|1.712857|1.845516|2.854400|1.856681|4.476010|3.720223|4.283698|3.165191|0.178267|0.140844|0.201951|0.500000| |4.102281|5.653317|8.973530|17.757673|8.928358|5.641782|5.000504|4.061006|7.252530|4.900717|4.284104|0.107595|7.180453|10.537377|3.348556|5.714065|3.823928|2.347340|2.102670|0.055889|1.843805|1.719303|1.834239|2.085607|2.305830|3.699488|2.266021|5.490455|4.422868|5.154018|3.971482|0.106424|0.096356|0.110317|0.217188|0.500000| |7.030181|8.962010|5.681698|4.995766|5.653640|8.964682|17.698541|7.200839|4.092564|3.605177|2.841528|0.071883|3.800847|4.452008|2.557104|4.354852|3.238528|2.106661|1.916877|0.049126|1.787723|1.663914|1.784599|1.911155|2.068104|3.175969|2.227021|5.393092|4.434159|5.429332|3.421725|0.160301|0.220863|0.147124|0.124482|0.108305|0.500000| |3.421411|4.361178|3.950046|4.454472|6.338390|8.811334|6.112701|17.533781|5.848085|6.328467|4.265278|0.106370|4.974610|5.523155|3.773636|5.941900|4.966152|3.048845|2.756094|0.067845|2.518479|2.308101|2.559601|2.806724|3.122666|5.025168|3.244243|7.612080|6.096144|8.495957|4.630439|0.084646|0.096793|0.085075|0.089981|0.104203|0.163678|0.500000| |3.875794|4.821078|4.010583|4.197413|5.559261|8.887957|7.408974|17.590211|4.662914|4.540757|3.402093|0.083812|4.248673|4.790153|3.180183|5.332646|4.114422|2.663849|2.373579|0.059203|2.216043|2.013756|2.161947|2.302699|2.557915|3.972943|2.937200|7.188030|5.692756|7.472566|4.182304|0.097931|0.113260|0.091478|0.091172|0.096332|0.232126|0.302895|0.500000| |3.292250|4.224552|3.943918|4.598849|6.785710|8.807947|5.772614|17.580047|6.652494|6.861808|4.728136|0.109070|5.648844|6.338414|4.454991|7.364289|5.533298|3.421037|2.898549|0.071360|2.604685|2.299149|2.452076|2.682431|3.128944|5.086893|3.785915|9.633475|6.941540|9.544958|5.266368|0.085351|0.090700|0.080202|0.089885|0.108685|0.149691|0.301901|0.301966|0.500000| |2.734698|3.446850|3.534696|4.420707|6.264161|5.857848|4.147174|6.928279|8.785759|17.849867|8.374476|0.196395|7.741642|7.859167|6.420826|8.758381|8.153288|4.272392|3.733630|0.090665|3.133986|2.814842|3.159164|3.765088|4.531602|8.424394|4.155743|9.483806|7.292860|10.533742|6.209764|0.069789|0.073869|0.070645|0.083412|0.113532|0.103376|0.227237|0.140957|0.212143|0.500000| |1.537485|1.725926|1.722878|1.912991|2.201671|2.213931|1.929427|2.561466|2.510820|3.008887|3.121653|0.086426|3.486869|3.185991|3.742652|6.030066|6.841272|6.537293|8.765586|0.174016|17.605449|8.898441|6.867476|5.597955|6.612659|6.981673|6.992346|10.673116|16.586838|17.737305|8.652464|0.040976|0.042735|0.040522|0.043968|0.051889|0.052683|0.075850|0.066895|0.078344|0.091639|0.500000| |1.397211|1.557717|1.572885|1.743870|1.965725|1.940538|1.710200|2.174264|2.245126|2.620451|2.839420|0.079212|3.281944|2.955024|3.460879|5.816469|6.061937|6.274013|8.821550|0.219584|17.592360|8.788246|5.476064|4.754185|5.520123|5.877005|5.856981|9.565360|15.912233|11.859523|9.828521|0.037534|0.038576|0.037012|0.040582|0.047980|0.046413|0.063047|0.056879|0.066339|0.076513|0.303569|0.500000| |1.326214|1.464558|1.468541|1.608386|1.798449|1.794481|1.603542|2.004927|2.011472|2.335374|2.444862|0.070425|2.835582|2.603987|2.744591|4.466765|4.642547|3.962430|5.521286|0.140690|8.862013|17.555707|8.832934|5.484025|4.901905|5.101047|3.756962|6.713525|8.973120|8.876159|6.088498|0.035328|0.036891|0.035418|0.038025|0.044068|0.043860|0.059603|0.052862|0.059196|0.069775|0.215638|0.213485|0.500000| |1.333373|1.481258|1.507118|1.668433|1.854666|1.810088|1.606999|1.984737|2.114699|2.467369|2.692823|0.079461|3.114796|2.796287|3.045573|4.906833|5.214320|4.442995|6.885303|0.202195|8.807748|17.500488|8.827502|6.833246|5.971853|5.846903|3.764570|6.771392|8.637470|8.367909|7.032176|0.035543|0.036761|0.035755|0.039162|0.046301|0.043406|0.058743|0.051555|0.058805|0.072140|0.173918|0.212174|0.303657|0.500000| |1.548885|1.733540|1.728957|1.909544|2.182306|2.196486|1.929612|2.509316|2.458227|2.960918|2.983075|0.087290|3.311436|3.065406|3.215290|4.955743|5.598247|4.245639|5.684773|0.129882|6.863506|8.850098|17.520298|8.830268|6.730424|6.940364|4.033745|7.240816|8.520582|10.739109|5.977242|0.040692|0.043241|0.041303|0.044216|0.051745|0.052710|0.077623|0.065146|0.073225|0.092904|0.205818|0.140649|0.213250|0.173474|0.500000| |1.406697|1.560912|1.573782|1.730988|1.932735|1.912180|1.703604|2.111994|2.169804|2.550272|2.649292|0.079650|3.025761|2.781190|2.798834|4.373789|4.685549|3.535973|4.801015|0.123615|5.477389|8.803307|17.559603|8.844582|5.569916|5.774911|3.186805|5.938052|6.904069|7.806340|5.332446|0.037048|0.039076|0.037887|0.040738|0.047547|0.046280|0.064458|0.054896|0.060963|0.077218|0.141103|0.122896|0.213754|0.212227|0.303378|0.500000| |1.685067|1.917606|1.960132|2.215549|2.526880|2.442331|2.108933|2.688561|2.952224|3.668475|3.842562|0.122887|4.109472|3.711027|3.838420|5.575045|6.587734|4.269921|5.447440|0.134302|4.812233|5.466134|8.709660|17.595860|8.966039|10.010730|3.619581|6.865556|7.128262|9.014182|6.111695|0.043888|0.046390|0.045374|0.050133|0.061029|0.056166|0.084346|0.067291|0.077498|0.113567|0.127615|0.106004|0.122680|0.138865|0.214862|0.207116|0.500000| |1.510431|1.703636|1.758623|1.982682|2.214358|2.110725|1.844068|2.278904|2.594156|3.122550|3.493945|0.111533|3.879598|3.417655|3.686218|5.529896|6.341765|4.476359|6.380317|0.179520|5.434106|6.699476|8.847857|17.498212|9.061379|8.651517|3.547493|6.652744|7.259841|8.168394|6.766727|0.039798|0.041343|0.040768|0.045525|0.055495|0.049022|0.069004|0.057626|0.066641|0.091448|0.128093|0.122181|0.139131|0.198815|0.173881|0.218000|0.302285|0.500000| 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