51360338 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 55 56 57 58 59 60 61 62 63 64 65 66 67 9 9 9 8 8 8 7 7 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 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 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 24 25 25 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 35 35 36 36 38 38 39 39 41 41 41 37 37 37 22 26 37 40 41 17 18 19 14 20 22 22 24 52 12 23 32 13 23 13 15 16 42 17 43 44 18 45 46 47 48 49 50 21 23 51 24 25 26 27 28 29 53 31 33 54 30 55 30 56 57 34 58 35 36 34 59 60 38 61 39 62 40 63 40 64 65 66 67 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 19 7 21 23 51 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 55 56 57 58 59 60 61 62 63 64 65 66 67 2.7792 3.1916 2.0069 6.2619 3.9639 7.3147 5.6103 4.6783 4.6783 7.3077 7.6414 8.3021 8.5083 4.9889 4.3211 5.9674 4.6318 6.2781 5.9209 3.732 5.2531 5.2619 6.8994 3.732 2.866 4.2746 5.5637 2.866 2 2 3.6067 7.3095 4.8959 3.9174 6.4443 8.1764 2.9854 6.446 8.1781 7.3129 8.1816 5.403 3.7742 3.9385 5.988 6.5812 4.6112 4.0179 6.825 6.6607 6.1135 4.8709 2.866 6.1704 2.866 1.4631 1.4631 3 5.0885 3.5033 5.9068 8.7128 5.9096 8.7156 8.4906 8.719 7.8725 0.5515 -1.4055 -0.6332 -4.4152 -0.2208 5.3107 -0.7589 -3.6104 -5.2199 1.3107 -0.2725 1.2045 0.226 -2.6599 -1.9156 -2.4537 -0.9651 -1.5032 0.1917 -3.9152 0.936 -4.4152 0.3979 -4.9152 -3.4152 0.7297 1.8865 -5.4152 -3.9152 -4.9152 1.474 2.3107 2.6308 2.4246 2.8122 2.8092 -0.427 3.8122 3.8092 4.3107 5.8092 -3.1214 -1.6236 -2.4035 -3.0733 -2.541 -0.3454 -0.8777 -1.7952 -1.0153 0.781 -5.8092 -2.7952 2.0143 -6.0352 -3.6052 -5.2252 1.3462 3.2201 2.886 2.5031 2.4983 4.1231 4.1183 5.2717 6.1183 6.3467 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 19 20 20 21 21 24 25 26 27 28 29 31 32 32 33 35 36 38 39 20 22 22 24 12 23 13 23 13 21 24 25 26 27 28 29 31 33 30 30 34 35 36 34 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 885 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB180000000000000000000000000000162C000003C60C100000000005801D400001F00180000000C2CC19B1633D687C80400AA0226627400820C232122801D88003E7C888C6622C4F99B9430286ED613C8E827B0C0A00E00400000000800200080000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)-5-tetrazolyl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]-[2-(trifluoromethyloxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H26F3N7O3/c1-40-20-12-10-19(11-13-20)38-26(33-34-35-38)25(21-6-2-5-9-24(21)41-28(29,30)31)36-16-14-18(15-17-36)37-23-8-4-3-7-22(23)32-27(37)39/h2-13,18,25H,14-17H2,1H3,(H,32,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHTDYGDPRCLIQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.20492220 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H26F3N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC=CC=C3OC(F)(F)F)N4CCC(CC4)N5C6=CC=CC=C6NC5=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N2C(=NN=N2)C(C3=CC=CC=C3OC(F)(F)F)N4CCC(CC4)N5C6=CC=CC=C6NC5=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.20492220 41 1 0 1 0 0 0 0 1 -1