1517824 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 56 57 58 16 9 9 9 9 8 8 8 7 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 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 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 22 22 23 24 25 25 25 26 26 27 28 28 29 29 29 31 31 32 32 33 33 34 34 35 21 20 36 36 36 24 30 58 30 13 14 17 15 16 21 19 25 26 21 28 50 15 37 38 16 39 40 41 42 43 44 18 20 19 45 22 23 23 24 46 27 29 47 48 27 49 30 31 32 51 52 53 33 54 34 55 35 36 35 56 57 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 56 57 58 5.5923 8.1807 3.0038 2 4 11.7108 14.3089 13.4429 8.1807 6.4525 11.7108 4.7205 8.1845 7.3127 7.3204 6.4486 9.0448 9.9509 10.8448 9.0448 5.5884 10.8448 9.9509 11.7108 11.7108 12.5768 12.5768 3.8564 12.5768 13.4429 3.8602 2.9884 2.9961 2.1243 2.1282 3 8.3988 8.7947 7.7094 6.9124 6.9238 7.7208 6.2344 5.8385 9.958 9.958 11.1002 11.4988 13.1138 4.7181 12.2668 13.1138 12.8868 4.3984 2.986 1.5862 1.5925 14.8458 -1.5121 3.0462 -4.0221 -3.0259 -3.0182 4.0221 2.5221 4.0221 0.9979 -0.0087 1.0221 -0.0154 -0.0021 1.4946 -0.5054 0.9912 1.5013 0.9874 1.5221 2.5429 -0.5121 2.5221 3.0567 3.0221 0.0221 1.5221 2.5221 -0.5188 -0.4779 3.0221 -1.5188 -0.0221 -2.0221 -0.5254 -1.5254 -3.0221 -0.5839 0.1079 1.9711 1.968 -0.9819 -0.9788 1.573 0.8812 0.3675 3.6767 0.1297 -0.5605 1.2121 0.6046 -1.0149 -0.7879 0.059 -1.8267 0.5979 -0.2175 -1.8375 2.8321 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 17 17 18 19 20 22 22 24 26 28 28 31 32 33 34 19 26 18 20 19 22 23 23 24 27 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 893 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1C04000000000000000000000000000000000003C6081000000000000814000001F04100800000C0CC1981C33C883C002008C02A4D648008200002502090888010864C888643EC8D5D19461886CB002C8D9E798D9A39E08000040040200001000008008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[sulfanylidene-[3-(trifluoromethyl)anilino]methyl]-1-piperazinyl]-3-quinolinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]quinoline-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-keto-7-[4-[[3-(trifluoromethyl)phenyl]thiocarbamoyl]piperazino]quinoline-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H22F4N4O3S/c1-2-30-13-17(22(34)35)21(33)16-11-18(25)20(12-19(16)30)31-6-8-32(9-7-31)23(36)29-15-5-3-4-14(10-15)24(26,27)28/h3-5,10-13H,2,6-9H2,1H3,(H,29,36)(H,34,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NVVFYXZOZIFYAE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.13487440 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H22F4N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(F)(F)F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(F)(F)F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.13487440 36 0 0 0 0 0 0 0 1 -1