43079 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 9 9 9 8 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 22 22 23 23 24 21 21 21 9 10 11 16 8 9 10 9 11 12 13 14 25 26 19 20 15 27 18 28 17 21 29 30 31 18 32 33 22 34 23 35 24 36 24 37 38 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 6.6962 8.0622 7.6962 3.732 6.3301 5.4641 4.5981 5.4641 4.5981 6.3301 5.4641 3.732 6.3301 4.5981 6.3301 7.1962 5.4641 4.5981 3.732 2.866 7.1962 2.866 2 2 6.8671 5.4641 6.8671 4.0611 6.8862 7.7331 7.5062 5.4641 4.0611 4.269 2.866 2.866 1.4631 1.4631 3.683 3.317 1.951 -0.183 -1.683 -0.183 -1.683 0.817 -0.683 -0.683 -2.183 -2.183 1.317 1.317 2.317 -2.183 2.817 2.317 -3.183 -1.683 2.817 -3.683 -2.183 -3.183 -0.373 -2.803 1.007 1.007 -2.72 -2.493 -1.6461 3.437 2.627 -3.493 -1.063 -4.303 -1.873 -3.493 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 12 12 13 14 15 17 19 20 22 23 10 11 9 10 9 11 13 14 19 20 15 18 17 18 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 543 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A2180000000000000000000000000000000000000306080000000000000014000001F00000000000C04C198143200830000008802A05640000200002000000888010800C80820328015108020002080000888C70888C08E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWBVHLJPRPCRSD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.10274856 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14F3NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.10274856 24 0 0 0 0 0 0 0 1 1