46891217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 26 26 26 14 21 26 11 12 14 14 17 36 18 19 10 11 13 27 12 28 29 30 31 32 33 15 16 18 34 19 35 20 37 38 39 40 21 22 23 24 41 25 42 25 43 44 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 13 27 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12.6284 11.2624 12.2624 7.4323 10.8964 6.5662 8.2983 2 4.9836 5.4836 5.6527 6.4617 3.989 7.4323 3.4013 3.5823 9.1643 2.4067 2.5878 10.0303 10.8964 10.0303 11.7624 10.8964 11.7624 11.7624 4.6459 4.9172 5.6752 5.9627 5.1511 6.5265 7.0817 3.6534 3.9467 8.2983 9.5628 8.7658 2.0423 2.3356 9.4934 12.2993 10.8964 12.2993 1.817 2.183 0.451 0.817 0.817 -0.683 -0.683 -0.7058 -1.0194 -1.8854 -0.2763 -1.6775 -0.9149 -0.183 -1.7239 -0.0013 -0.183 -1.6194 0.1032 -0.683 -0.183 -1.683 -0.683 -2.183 -1.683 1.317 -1.5394 -2.1376 -2.4751 0.2607 0.0882 -2.2941 -1.6775 -2.2903 0.5002 -1.303 0.2919 0.2919 -2.121 0.6696 -1.993 -0.373 -2.803 -1.993 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 9 13 13 15 16 20 20 21 22 23 24 18 19 13 15 16 18 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001600000003C400000000000000001C000001F00100000000D04C19A143D8693C81400A8023067540082882031222008D8A03E6C988C2662C4B19B8430286EC613C8E80790C0200E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-pyridyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-pyridin-4-yl-<I>N</I>-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-pyridin-4-yl-N-[[2-(trifluoromethyloxy)phenyl]methyl]pyrrolidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-pyridyl)-N-[2-(trifluoromethoxy)benzyl]pyrrolidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCMYNIHAZUWGBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.13511131 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.13511131 26 1 0 1 0 0 0 0 1 -1