69798135 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 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 1 1 1 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 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 25 26 27 27 27 28 29 29 30 30 31 31 32 24 24 24 14 14 20 43 28 31 8 9 33 34 10 35 36 11 37 38 12 39 40 12 13 14 15 16 17 41 18 42 19 44 19 45 24 21 22 25 46 26 47 25 26 27 48 49 28 50 51 29 30 52 32 53 32 54 55 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 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 11.6603 10.6603 9.6602 8.9282 8.0622 2.866 11.5263 10.6603 11.5263 9.7942 10.6603 9.7942 10.6603 8.9282 11.5263 9.7942 11.5263 9.7942 10.6603 7.1962 7.1962 6.3301 5.4641 10.6603 6.3301 5.4641 4.5981 3.732 3.732 2.866 2 2 12.1369 11.7383 11.0588 10.2617 11.7383 12.1369 9.5822 9.1836 12.0632 9.2573 8.0622 12.0632 9.2573 7.7331 6.3301 6.3301 4.9272 4.1996 4.9966 4.269 2.866 1.4631 1.4631 -2.5 -3.5 -2.5 0.5 2 0 3 3.5 2 3 1.5 2 0.5 1.5 -0 -0 -1 -1 -1.5 1.5 0.5 2 0.5 -2.5 -0 1.5 0 0.5 1.5 2 0.5 1.5 2.8923 3.5826 3.975 3.975 1.4174 2.1077 3.5826 2.8923 0.31 0.31 2.62 -1.31 -1.31 0.19 2.62 -0.62 1.81 -0.4749 -0.4749 1.81 2.62 0.19 1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 13 15 16 17 18 20 20 21 22 23 23 28 29 30 31 28 31 15 16 17 18 19 19 21 22 25 26 25 26 29 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21800000000000000000000000000000000000003C608100000000000001D000001F00100000000C08C19E143CC092C81000A8033577540082802031022008D8213864D80820F2C09191842008609400C8C9071888C08E48000000000000009000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-pyridylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-pyridinylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1-cyclohexenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-pyridylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23F3N2O/c27-26(28,29)20-12-10-19(11-13-20)23-6-1-2-7-24(23)25(32)31-21-14-8-18(9-15-21)17-22-5-3-4-16-30-22/h3-5,8-16H,1-2,6-7,17H2,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MPNKGLHJYLKPPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.17624785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23F3N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(=C(C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)CC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(=C(C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)CC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.17624785 32 0 0 0 0 0 0 0 1 -1