55765259 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 9 9 9 9 9 8 8 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 18 20 20 21 22 23 23 24 24 25 25 26 27 29 30 30 31 32 32 33 33 34 34 35 21 28 28 28 31 19 29 13 14 38 19 20 44 26 29 49 12 13 15 14 16 18 17 19 36 37 21 39 22 43 40 41 42 23 24 22 45 25 28 27 46 26 47 27 48 30 31 32 33 34 50 35 51 35 52 53 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 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 2 7.0976 8.5098 7.0212 13.0617 7.5013 11.4153 5.5443 7.1441 11.0582 5.5443 4.5981 6.1279 4.5981 5.855 3.732 3.732 7.1279 6.8335 8.1226 2.866 2.866 8.4333 8.7905 9.4118 10.0796 9.769 7.7654 11.726 12.7045 13.3723 13.0152 14.3508 13.9937 14.6615 5.8344 5.2411 5.7369 3.732 7.1279 7.7479 7.1279 3.732 6.7301 2.3291 8.5979 9.6044 10.183 11.2508 12.6011 14.7649 14.1863 15.2682 -1.0816 3.4757 3.3992 2.0636 -0.5777 -0.8645 -0.0396 -2.8864 0.8304 1.6552 -1.2769 -1.5816 -2.0816 -2.5816 -0.3264 -1.0816 -3.0816 -2.0816 -0.1202 1.0366 -1.5816 -2.5816 1.9871 0.2923 2.1933 1.449 0.4985 2.7314 0.9109 1.1171 0.3728 2.0677 0.5791 2.2739 1.5296 0.2933 -0.239 -3.4757 -0.4616 -2.7016 -2.0816 -1.4616 -3.7016 1.2918 -2.8916 -0.2971 2.7826 0.037 2.2446 2.5291 0.1176 2.8632 1.6574 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 16 17 20 20 21 23 24 25 26 30 30 31 32 33 34 13 14 12 13 14 16 17 21 22 23 24 22 25 27 26 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 3 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 00000371E07B31C00000000000000000000000000001600000003060C000000000005801F400001F00100000000C08819E1832C0F2C99000A803257254008280202502200899213064D80820F2C09591842108609400C8C9871C89C09E80008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-<I>N</I>-[4-[[2-(5-fluoro-2-methyl-1<I>H</I>-indol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoranyl-N-[4-[2-(5-fluoranyl-2-methyl-1H-indol-3-yl)ethanoylamino]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H18F5N3O2/c1-13-17(18-10-14(26)6-8-21(18)31-13)12-23(34)33-22-9-7-15(11-19(22)25(28,29)30)32-24(35)16-4-2-3-5-20(16)27/h2-11,31H,12H2,1H3,(H,32,35)(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKCKAIYXUYZXOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.13191764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H18F5N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4F)C(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)CC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.13191764 35 0 0 0 0 0 0 0 1 -1