56588132 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 9 9 9 8 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 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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 30 31 31 31 32 32 32 33 33 33 33 23 31 28 32 34 63 34 11 13 18 14 18 11 12 35 36 14 16 17 37 15 38 39 19 20 40 41 42 43 44 45 46 47 48 21 22 23 24 25 49 26 50 27 29 51 28 52 28 53 30 54 30 55 56 57 58 59 60 61 62 34 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 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 57 58 59 60 61 62 63 7.8129 7.4469 8.8129 4.1764 4.0439 10.045 9.1789 3.5439 4.853 2.2839 3.2349 1.5407 2.9561 4.0439 3.3629 0.5897 1.7486 4.5439 4.0439 2.7751 4.91 3.1779 3.1818 1.7806 4.91 3.1779 2.5941 4.0439 1.1928 1.5995 4.5831 4.91 8.3129 9.1789 1.7953 2.5749 1.08 2.4421 2.5255 3.8769 3.7936 0.3981 0 0.7812 2.3551 1.8775 1.1422 4.9084 5.4469 2.641 1.5284 5.4469 2.641 2.8462 0.5762 1.2351 5.1495 4.8353 4.0167 4.6 5.4469 5.22 10.5819 6.3517 4.9857 4.6197 10.1254 1.0369 5.4857 6.9857 6.5758 5.6247 5.3157 5.6247 5.9848 7.3848 5.0369 8.2983 5.6758 6.963 6.5758 4.0369 9.1074 3.5369 3.5369 10.0209 9.0028 2.5369 2.5369 10.8299 2.0369 9.8118 10.7254 11.039 0.5369 5.4857 5.9857 4.934 4.7683 6.3997 7.7315 6.9388 7.9516 8.7443 6.2655 5.4842 5.0862 6.8341 7.5694 7.0919 7.0774 3.8469 3.8469 8.4364 2.2269 2.2269 11.3963 9.747 11.227 10.7868 11.6054 11.2912 0 0.2269 1.0739 5.7957 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 19 19 20 20 21 22 23 24 25 26 27 29 11 18 14 18 14 21 22 23 24 25 26 27 29 28 28 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398000000000000000000000000000016000000030600000000000000001D000001F00000800000D0CC19E16379E970C1600A80324F36C0082882D3130A009D8203E5C988C6EA2C4B91B9430286CC013C8E827B0D0E30E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-isobutyl-4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)imidazole;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-isobutyl-4-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N2O2.C2HF3O2/c1-17(2)15-21-23(19-9-11-20(26-3)12-10-19)24-16-25(21)14-13-18-7-5-6-8-22(18)27-4;3-2(4,5)1(6)7/h5-12,16-17H,13-15H2,1-4H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRAYIFZBMLBNGR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.20794190 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29F3N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=C(C=C3)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=C(C=C3)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.20794190 34 0 0 0 0 0 0 0 2 -1