56588135 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 9 9 9 8 8 8 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 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 30 19 29 31 56 31 9 11 14 12 14 10 12 15 16 32 13 33 34 17 18 35 36 37 38 39 40 41 42 43 21 22 19 20 23 24 44 25 45 26 46 27 47 27 48 28 49 28 50 51 52 53 54 55 31 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 54 55 56 9.6538 9.2877 10.6538 1.403 11.8858 11.0198 4.001 3.501 4.8101 5.7611 4.001 4.501 3.135 3.192 5.969 6.5043 5.0888 3.135 2.269 4.001 4.6821 6.0833 2.269 4.001 5.2699 6.6711 3.135 6.2644 0.5369 10.1538 11.0198 5.6322 4.2131 4.6116 2.923 2.5244 2.6024 5.3626 6.0979 6.5755 6.9191 6.965 6.0894 4.538 4.0655 6.3355 1.732 4.538 5.0177 7.2877 3.135 6.6288 0.2269 0 0.8469 12.4227 5.4274 4.0614 3.6954 2.62 4.5614 6.0614 5.12 6.6588 5.7078 5.3988 4.12 6.6588 3.62 5.7078 4.4206 6.0679 7.4679 2.62 2.12 2.12 8.3814 7.3633 1.12 1.12 9.1904 8.1724 0.62 9.0859 2.12 4.5614 5.0614 6.0052 3.5374 4.2277 4.2026 3.5123 5.5162 4.2917 3.8142 4.5495 5.6072 6.4828 6.5286 2.43 8.4462 6.7969 0.81 0.81 9.7568 8.1075 0 9.5875 2.6569 1.81 1.5831 4.8714 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 17 17 18 18 19 20 21 22 23 24 25 26 9 14 12 14 12 21 22 19 20 23 24 25 26 27 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 450 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 1 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 00000371E07B318000000000000000000000000000016000000030600000000000000001D000001F00000800000D0CC19E16379E970C1600A80324F36C0082882D3130A009D8203E5C988C6EA2C4B91B9430286CC013C8E827B0C0E00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-imidazole;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-yl-imidazole;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-imidazole;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2O.C2HF3O2/c1-16(2)21-20(18-10-5-4-6-11-18)22-15-23(21)14-13-17-9-7-8-12-19(17)24-3;3-2(4,5)1(6)7/h4-12,15-16H,13-14H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJWLSSFUUCWECS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.18172715 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.18172715 31 0 0 0 0 0 0 0 2 -1