53347940 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 16 9 9 9 8 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 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 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 23 25 26 26 27 27 28 28 29 30 30 31 23 24 32 32 32 17 25 29 32 12 14 17 21 24 24 25 46 12 13 33 34 35 36 14 15 16 18 37 19 38 20 19 21 39 22 40 41 23 42 43 44 45 26 27 28 29 47 30 48 31 31 49 50 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 7.0241 2.5068 2 3.8271 11.7938 5.535 3.3203 12.151 8.5022 7.1173 12.151 12.7346 11.2048 11.2048 10.3388 10.3388 12.4617 9.4728 9.4728 13.4402 8.6067 13.7509 7.6932 7.5241 6.1228 5.7161 4.7215 6.3038 4.3148 5.8971 4.9026 2.9136 12.6884 11.9 13.1955 13.1955 10.3388 10.3388 8.9358 14.054 13.4608 13.1615 13.9435 14.3402 7.5643 7.4818 4.3571 6.9204 6.2615 4.6504 -0.7495 4.9979 3.6776 4.4911 -4.5854 0.3256 3.1708 -2.8906 -0.0914 1.0301 -1.2811 -2.0859 -1.5859 -2.5859 -1.0859 -3.0859 -3.8411 -1.5859 -2.5859 -4.0474 -1.0859 -4.9979 -1.4926 0.1166 1.1346 2.0482 2.1527 2.8572 3.0662 3.7707 3.8753 4.0843 -0.9719 -0.7142 -2.5006 -1.6712 -0.4659 -3.7059 -2.8959 -3.96 -3.4277 -5.1905 -5.5872 -4.8053 -2.0991 1.5317 1.6511 2.7924 4.2723 4.4417 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 13 13 14 15 16 18 21 26 26 27 28 29 30 23 24 21 24 14 15 16 18 19 19 23 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 695 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 1 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 00000371E07B3180400000000000000000000000000162C0000030600000000000005801D000001F04100000000C0CC5DE14B3D793C81408AC032572740082F8A9652A390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-3-(trifluoromethoxy)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyloxy)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGQPRUIQYOAXKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.10209710 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.10209710 32 0 0 0 0 0 0 0 1 -1