53300729 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 17 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 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 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 31 31 31 32 28 32 32 32 21 31 33 59 33 10 12 17 14 17 11 14 13 34 35 15 36 37 16 38 39 18 19 40 41 20 42 43 44 21 22 23 24 45 46 47 25 26 48 28 49 29 50 27 51 27 52 53 30 30 54 55 56 57 58 33 1 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 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 8.75 0 0.366 1.366 8.0611 2.5981 1.732 9.2932 10.6022 8.9842 8.0331 8.7054 7.29 9.7932 9.1121 6.3389 10.2932 9.7932 8.5244 5.5958 8.9272 10.6592 8.9311 7.5298 8.9272 10.6592 9.7932 8.3433 6.942 7.3488 7.1951 0.866 1.732 7.5445 8.3242 8.1914 8.2747 7.7785 6.9989 9.6261 9.5428 5.8503 6.63 10.6576 6.0106 5.135 5.1809 11.1961 9.5477 7.2776 8.3902 11.1961 9.7932 6.3254 6.9844 6.8851 6.6582 7.5051 3.135 10.3265 4.3463 5.7123 3.9802 2.62 4.8463 6.3463 5.1588 4.2078 4.2078 3.8988 5.9679 4.5679 3.62 6.8814 4.2589 5.1588 2.62 7.6904 4.928 2.12 2.12 8.604 7.5859 1.12 1.12 0.62 9.413 8.3949 9.3084 2.12 4.8463 5.3463 3.5171 3.3513 6.3146 5.5219 4.9496 5.1153 6.5347 7.3274 3.8772 3.7114 5.6604 5.3888 5.3429 4.4673 2.43 8.6688 7.0195 0.81 0.81 0 8.3301 9.81 2.6569 1.81 1.5831 5.1563 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 18 18 19 19 21 22 23 24 25 26 28 29 10 17 14 17 14 21 22 23 24 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 491 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B318004000000000000000000000000016000000030600000000000000001D000001F02000800000C0EC19E36379E970C1600A80324F36C0082882D3135A009D8203E5E988C6EA2C5BB1B9430286EC013C8E827B0C0E00E00000020000800000000004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-butyl-1-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25ClN2O.C2HF3O2/c1-3-4-11-20-22(19-10-5-6-12-21(19)26-2)24-16-25(20)14-13-17-8-7-9-18(23)15-17;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFTFMDHNVYETGV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.1584049 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26ClF3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N=CN1CCC2=CC(=CC=C2)Cl)C3=CC=CC=C3OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N=CN1CCC2=CC(=CC=C2)Cl)C3=CC=CC=C3OC.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 2021.05.07 482.1584049 33 0 0 0 0 0 0 0 2 -1