53300836 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 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 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 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 28 22 27 29 58 29 9 12 16 13 16 10 13 11 30 31 14 32 33 15 34 35 17 18 36 37 19 38 39 40 20 41 42 21 43 44 22 23 45 46 47 48 49 50 24 25 51 26 52 26 53 54 55 56 57 29 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 4.6681 3.3021 3.6681 1.403 5.9002 5.0341 4.001 3.501 4.8101 5.7611 6.5043 4.001 4.501 7.4553 3.135 3.192 5.0888 8.1985 3.135 4.6821 9.1495 2.269 4.001 2.269 4.001 3.135 0.5369 4.1681 5.0341 5.47 6.2497 6.7953 6.0157 4.2131 4.6116 7.1642 7.9439 2.923 2.5244 2.6024 5.5195 5.6028 8.4895 7.7099 5.2485 4.4299 4.1157 8.9579 9.7392 9.3411 4.538 1.732 4.538 3.135 0.2269 0 0.8469 6.4371 0 0.366 1.732 6.986 0.866 2.366 9.486 11.0249 10.0738 9.7648 10.4339 8.486 11.0249 10.1249 7.986 10.0738 11.8339 10.794 6.986 12.7474 10.485 6.486 6.486 5.486 5.486 4.986 6.486 0.866 1.366 9.2174 9.3831 10.9814 10.8156 7.9034 8.5937 9.5775 9.7432 8.5686 7.8784 9.8822 11.3879 12.1806 11.3415 11.1757 12.9996 13.3138 12.4953 9.8954 10.2934 11.0747 6.796 5.176 5.176 4.366 7.023 6.176 5.9491 1.176 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 19 19 22 23 24 25 9 16 13 16 13 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 381 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B318000000000000000000000000000016000000030000000000000000001C000001F00000800000C0CC19E16379E970C1600A80324F36C0002882D3130A009D8003E58888C6E22C4B91B9430202CC013C8E827B0C0A00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-imidazole;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-imidazole;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amyl-4-ethyl-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/C19H28N2O.C2HF3O2/c1-4-6-7-11-18-17(5-2)20-15-21(18)14-13-16-10-8-9-12-19(16)22-3;3-2(4,5)1(6)7/h8-10,12,15H,4-7,11,13-14H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GWKMECMXQASUJB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.21302728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.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 2021.05.07 414.21302728 29 0 0 0 0 0 0 0 2 -1