10186269 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 16 9 9 9 9 8 8 8 7 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 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 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 30 31 31 33 36 36 36 17 21 30 34 34 34 32 35 36 35 14 19 38 15 19 19 35 46 22 32 47 23 32 48 15 16 18 17 37 20 20 39 40 24 25 27 28 29 30 27 41 28 42 29 31 34 43 44 45 33 33 49 50 51 52 53 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 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 52 53 9.9282 3 3 2 4 5.5981 16.5561 15.0561 13.4725 13.4725 15.0561 6.4641 4.732 12.5263 12.5263 11.6603 10.7942 11.6603 14.0561 10.7942 9.0622 7.3301 3.866 9.0622 8.1962 3 8.1962 7.3301 3.866 3 2.134 5.5981 2.134 3 15.5561 17.0561 11.6603 13.6651 11.6603 10.2573 9.5991 8.1962 8.1962 6.7932 4.403 15.3661 6.4641 4.732 1.597 1.597 16.5192 17.3661 17.593 0.5 -2.5 2.5 1.5 1.5 0 -1.366 -2.232 0.3047 -1.3047 -0.5 -1.5 -1.5 0 -1 0.5 0 -1.5 -0.5 -1 0 -1 -1 -1 0.5 0.5 -1.5 0 0 -1.5 -0 -1 -1 1.5 -1.366 -2.232 1.12 0.8941 -2.12 -1.31 -1.31 1.12 -2.12 0.31 0.31 0.0369 -2.12 -2.12 0.31 -1.31 -2.542 -2.769 -1.922 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 14 14 15 16 17 18 21 21 22 22 23 23 24 25 26 26 30 31 14 19 15 19 15 16 18 17 20 20 24 25 27 28 29 30 27 28 29 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1C04000000000000000000000000001600000003060C000000000005801F400001F04100000000C08815E1A33D9B6C99408A80324627C0082802DA11AB00999383074998868A2E0999194200C68950268C8271080000E00040040200000200008008040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[[4-[[[2-fluoro-5-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl <I>N</I>-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1<I>H</I>-benzimidazol-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-[6-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H17F4N5O3S/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBJVFZCXZGSCFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 519.09882324 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H17F4N5O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 519.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 519.09882324 36 0 0 0 0 0 0 0 1 -1