53382893 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 14 15 16 16 17 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 29 29 30 31 31 31 12 13 20 9 10 36 16 20 40 13 15 13 17 11 21 17 22 15 18 16 19 32 33 20 34 35 37 23 24 26 38 39 27 41 28 42 25 43 29 44 30 31 45 46 47 28 48 49 30 50 51 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 8.2152 9.1052 10.2042 6.8497 9.5233 4.6783 8.5052 6.8497 5.2619 3.732 3.732 7.8007 6.2619 9.2097 7.8007 9.3142 4.6783 8.6097 10.0187 8.6097 2.866 2.866 8.5052 9.5233 9.3142 9.9142 2 2 10.3323 10.2278 9.2097 8.9379 8.6137 9.586 9.9102 4.8709 4.8709 10.2905 10.6147 7.9388 2.866 2.866 7.9388 9.5881 10.5308 9.8494 9.2976 1.4631 1.4631 10.8987 10.7294 -3.854 -4.953 -4.063 -1.1029 0.3872 -1.0986 1.7884 0.5151 -0.2939 -0.7939 0.2061 -0.7939 -0.2939 3.3707 0.2061 2.3762 0.5108 -1.3817 3.9585 0.7939 -1.2939 0.7061 -2.3762 -0.9749 -2.964 4.953 -0.7939 0.2061 -1.5627 -2.5572 -3.9585 3.928 3.1998 1.819 2.5471 -1.688 1.1002 3.4012 4.1294 2.0406 -1.9139 1.3261 -2.6284 -0.3583 5.0178 5.5696 4.8882 -1.1039 0.5161 -1.3106 -2.9217 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 8 9 10 10 11 11 12 18 18 21 22 23 24 25 27 29 12 13 9 10 13 15 17 11 21 17 22 15 23 24 27 28 25 29 30 28 30 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000000000000162C0000030600000000000005801FC00001F00100000000C0CC19E1432C4F2C99440A803A57254048288202F62200899A1BD6CD80E66FECCB5B99F3968E6F601D8E98798D9E19E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]oxazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-4-oxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-2-(1<I>H</I>-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(1H-indol-2-yl)-5-[3-(trifluoromethyl)phenyl]oxazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20F3N3O2/c1-2-3-11-27-21(30)19-20(15-8-6-9-16(12-15)23(24,25)26)31-22(29-19)18-13-14-7-4-5-10-17(14)28-18/h4-10,12-13,28H,2-3,11H2,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SYECLIDHNJBKGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.15076138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=C(OC(=N1)C2=CC3=CC=CC=C3N2)C4=CC(=CC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=C(OC(=N1)C2=CC3=CC=CC=C3N2)C4=CC(=CC=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.15076138 31 0 0 0 0 0 0 0 1 -1