56082230 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 16 9 9 9 8 8 8 7 7 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 2 3 4 5 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 18 18 21 21 21 23 23 24 24 25 22 26 26 26 26 13 20 19 20 10 19 35 22 25 14 15 16 17 20 13 21 27 28 29 30 16 31 17 32 33 34 19 22 23 36 37 38 24 39 25 40 41 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 6.3301 8.0622 7.6962 6.6962 2.866 5.4641 4.5981 3.732 5.4641 3.732 3.732 2 2.866 4.5981 2.866 4.5981 2.866 4.5981 4.5981 3.732 2 5.4641 3.732 3.732 4.5981 7.1962 1.788 1.3894 3.0781 3.4766 5.135 2.3291 5.135 2.3291 3.1951 1.38 2 2.62 3.1951 3.1951 4.5981 3.25 4.25 2.884 4.616 -2.75 1.75 -2.75 1.75 4.75 0.75 -1.25 -4.25 -3.75 0.25 0.25 -0.75 -0.75 3.25 2.25 -2.25 -5.25 3.75 3.75 4.75 5.25 3.75 -3.6674 -4.3577 -4.3326 -3.6423 0.56 0.56 -1.06 -1.06 2.06 -5.25 -5.87 -5.25 3.44 5.06 5.87 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 14 15 18 18 23 24 22 25 14 15 16 17 16 17 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31804000000000000000000000000000000000003C400000000000000001C000001F04100000000C08E1DA163EC992C81408A80235F75C0082D020750A3008D831386CD80826FAE0F59986318864D401C8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[oxo-[2-(trifluoromethylthio)-3-pyridinyl]methyl]amino]benzoic acid propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propyl 4-[[2-(trifluoromethylsulfanyl)pyridin-3-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-(trifluoromethylthio)nicotinoyl]amino]benzoic acid propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15F3N2O3S/c1-2-10-25-16(24)11-5-7-12(8-6-11)22-14(23)13-4-3-9-21-15(13)26-17(18,19)20/h3-9H,2,10H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZTGUKIDJXWOJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.07554800 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15F3N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.07554800 26 0 0 0 0 0 0 0 1 -1