18356376 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 9 9 9 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 31 32 33 34 34 35 36 37 37 38 39 39 40 40 41 41 42 43 43 43 32 35 10 17 18 19 20 24 25 32 70 36 38 75 11 12 16 14 44 45 15 46 47 14 15 21 48 49 50 51 52 22 23 19 53 54 20 55 56 57 58 59 60 61 62 63 25 64 26 65 28 29 27 27 66 67 30 68 31 69 33 71 33 72 34 73 35 36 37 74 38 39 40 42 76 41 77 42 43 78 1 1 1 2 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.3608 2 3.3674 8.1263 6.3942 11.7092 13.6788 8.9923 6.3942 10.7243 11.2243 9.7243 9.7243 10.7243 9.2243 10.7243 12.3519 12.0512 13.3367 13.036 9.2243 9.8583 11.5904 14.6636 9.8583 11.5904 10.7243 15.0056 15.3064 15.9904 16.2912 8.1263 16.6332 7.2602 6.3942 7.2602 5.5282 5.5282 4.6342 4.6342 3.7282 3.7282 2.8641 11.6993 11.6993 9.1417 9.832 10.0343 11.307 10.6167 8.7494 8.7494 11.815 12.564 12.0512 11.4406 13.3367 13.9473 13.5729 12.8239 9.7613 8.9143 8.6874 9.3214 12.1273 12.1273 10.7243 14.6071 15.0943 8.9923 16.2025 16.6897 17.2438 7.7972 6.3942 4.6414 4.6414 3.1924 -2.265 -3.6324 -3.9932 -0.1049 -0.1049 1.5687 1.916 -1.6049 -3.1049 1.3951 2.2611 1.3951 3.1271 3.1271 2.2611 0.3951 0.8027 2.5084 0.9763 2.6821 3.9932 -0.1049 -0.1049 2.0897 -1.1049 -1.1049 -1.6049 3.0294 1.3236 3.203 1.4973 -1.1049 2.437 -1.6049 -1.1049 -2.6049 -1.6049 -2.6049 -1.0703 -3.1396 -2.6257 -1.5841 -3.1291 1.8626 2.6596 1.183 0.7845 3.6641 3.3392 3.7377 2.6596 1.8626 0.4927 0.2201 3.1284 2.6161 0.3563 0.8687 2.9921 3.2647 4.3032 4.5301 3.6832 0.2051 0.2051 -1.4149 -2.2249 3.5043 0.741 -2.2249 3.7856 1.0223 2.5446 -2.9149 -3.7249 -0.4503 -3.7595 -1.272 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 16 16 22 23 24 24 25 26 28 29 30 31 34 34 35 37 37 38 39 40 41 36 38 22 23 25 26 28 29 27 27 30 31 33 33 35 36 37 38 39 40 42 41 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1800000000000000000000000000000000000003C60C1820000000000815000001F00100000000D8CC1981432C083C000008802A55650008200002502000888810864C808603AC89591942188609400C8C9C71889C09EC0000040000200009000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-methyl-1-(4-phenyl-1-piperazinyl)cyclohexyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl]-4-oxo-7-(trifluoromethyl)-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-methyl-1-(4-phenylpiperazin-1-yl)cyclohexyl]phenyl]-4-oxidanylidene-7-(trifluoromethyl)-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-keto-N-[3-[4-methyl-1-(4-phenylpiperazino)cyclohexyl]phenyl]-7-(trifluoromethyl)-1H-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H35F3N4O2/c1-23-12-14-33(15-13-23,41-18-16-40(17-19-41)27-8-3-2-4-9-27)24-6-5-7-26(20-24)39-32(43)29-22-38-30-21-25(34(35,36)37)10-11-28(30)31(29)42/h2-11,20-23H,12-19H2,1H3,(H,38,42)(H,39,43) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOTRMYCMPRWSCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.27121086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H35F3N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC(CC1)(C2=CC(=CC=C2)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F)N5CCN(CC5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC(CC1)(C2=CC(=CC=C2)NC(=O)C3=CNC4=C(C3=O)C=CC(=C4)C(F)(F)F)N5CCN(CC5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.27121086 43 0 0 0 0 0 0 0 1 -1