69899583 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 45 46 47 48 49 50 51 52 53 54 55 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 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 23 23 24 25 25 26 26 28 29 29 29 31 32 32 33 33 34 34 35 30 30 30 13 27 13 17 40 27 29 51 31 34 10 11 12 14 15 13 16 23 36 19 37 20 38 24 39 22 25 19 20 30 41 42 22 26 27 43 24 44 45 28 46 28 47 50 31 48 49 32 33 52 35 53 35 54 55 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 13.3923 12.3923 11.3923 10.6603 6.3301 9.7942 5.4641 3.732 12.3923 12.3923 11.5263 13.2583 10.6603 13.2583 11.5263 11.5263 8.9282 12.3923 13.2583 11.5263 7.1962 8.0622 13.2583 12.3923 8.9282 7.1962 6.3301 8.0622 4.5981 12.3923 3.732 2.866 2 2.866 2 13.7953 13.7953 10.9893 10.9893 9.7942 13.7953 10.9893 8.0622 13.7953 12.3923 9.4651 6.6592 4.9966 4.1996 8.0622 5.4641 2.866 1.4631 2.866 1.4631 -2.5 -3.5 -2.5 0.5 3 2 1.5 0.5 1.5 0.5 2 2 1.5 -0 -0 3 1.5 -1.5 -1 -1 1.5 2 3 3.5 0.5 0.5 2 -0 2 -2.5 1.5 2 1.5 -0 0.5 1.69 0.31 0.31 3.31 2.62 -1.31 -1.31 2.62 3.31 4.12 0.19 0.19 2.475 2.475 -0.62 0.88 2.62 1.81 -0.62 0.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 14 15 16 17 17 18 18 21 21 23 25 26 31 32 33 34 31 34 11 12 14 15 16 23 19 20 24 22 25 19 20 22 26 24 28 28 32 33 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31800000000000000000000000000000000000003C60C100000000000001D400001F00100000000C08C19E143CC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88C08EC0000040001000008000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(2-pyridylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(2-pyridylmethylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H20F3N3O2/c28-27(29,30)20-13-11-18(12-14-20)23-9-1-2-10-24(23)26(35)33-21-8-5-6-19(16-21)25(34)32-17-22-7-3-4-15-31-22/h1-16H,17H2,(H,32,34)(H,33,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJBOJBMJZOUEDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.15076138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H20F3N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.15076138 35 0 0 0 0 0 0 0 1 -1