5200879 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 9 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 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 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 25 25 26 26 26 27 27 29 30 28 28 28 29 17 24 16 17 16 18 41 22 23 48 11 12 16 31 13 17 32 14 33 34 15 35 36 15 37 38 39 40 19 42 43 20 44 45 21 22 23 25 26 27 28 46 47 29 49 50 51 52 30 53 30 54 1 1 1 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 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 11 12 16 31 3 1 11 10 13 17 32 3 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 13.683 12.9107 12.4983 2 11.0582 8.7905 9.769 7.1441 5.5443 8.4333 9.4118 7.7654 9.7225 8.0761 9.0546 8.1226 10.0796 6.8335 5.855 5.5443 4.5981 6.1279 4.5981 11.726 3.732 7.1279 3.732 12.7045 2.866 2.866 7.8266 9.2192 7.2185 7.3829 10.2694 10.105 8.0556 7.4623 9.581 8.8234 6.7301 6.854 7.4473 5.8344 5.2411 11.1996 11.9573 5.7369 3.732 7.1279 7.7479 7.1279 3.732 2.3291 1.1171 -0.0676 1.8894 -1.2879 1.449 0.0861 0.2923 0.6241 -3.0926 1.7809 1.9871 2.5252 2.9376 3.4757 3.6819 0.8304 1.2428 -0.3264 -0.5326 -1.4831 -1.7879 -2.2879 -2.7879 0.7047 -1.2879 -2.2879 -3.2879 0.9109 -1.7879 -2.7879 1.653 1.3978 2.8172 2.0373 2.6456 3.4255 4.0954 3.563 4.0096 4.2572 1.0856 -0.946 -0.4137 0.0871 -0.4453 0.3771 0.1295 -3.6819 -0.6679 -2.9079 -2.2879 -1.6679 -3.9079 -3.0979 8 8 3 3 8 8 8 8 8 8 8 8 9 9 10 11 20 20 21 21 23 25 27 29 22 23 16 17 21 22 23 25 27 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31C000000000000000000000000000016000000030600000000000005801F000001F00100000000D08E19E1E32C8F2C99400A80325F25C008280202102200899A13864980820F2C09191862008649600C8C807BFC8E08E80000000000200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-oxomethyl]-1-cyclohexanecarboxylic acid 2,2,2-trifluoroethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1<I>H</I>-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-tris(fluoranyl)ethyl 2-[2-(5-fluoranyl-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexanecarboxylic acid 2,2,2-trifluoroethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24F4N2O3/c1-12-14(17-10-13(22)6-7-18(17)27-12)8-9-26-19(28)15-4-2-3-5-16(15)20(29)30-11-21(23,24)25/h6-7,10,15-16,27H,2-5,8-9,11H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HQXIZVJDSDFGJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.17230528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24F4N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.17230528 30 2 0 2 0 0 0 0 1 -1