56588054 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 9 9 9 8 8 8 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 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 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 33 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 44 44 45 45 46 46 46 47 48 48 48 48 19 49 83 49 15 16 17 12 18 19 19 21 62 30 35 34 37 13 14 50 15 51 52 16 53 54 55 56 57 58 20 59 60 21 61 22 23 24 25 63 26 64 28 29 27 65 27 66 30 31 67 32 68 34 33 69 33 70 71 36 37 38 40 41 39 43 72 42 73 44 74 45 75 43 46 76 47 77 47 78 79 80 81 82 49 1 1 1 2 1 1 2 1 1 1 1 1 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 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 14.0564 13.6904 15.0564 6.6359 16.2885 15.4224 8.396 8.396 7.896 4.0659 4.0659 8.396 7.53 9.262 7.53 9.262 8.396 9.205 7.587 7.53 8.896 6.6639 7.53 9.4838 5.7979 6.6639 5.7979 9.077 10.4783 4.9319 9.6648 11.0661 10.6593 4.9319 3.1998 5.7979 3.1998 2.3059 2.3059 6.6639 5.7979 1.3998 1.3998 7.53 6.6639 0.5357 7.53 14.5564 15.4224 8.9329 7.3179 6.9194 9.8726 9.4741 6.9194 7.3179 9.4741 9.8726 8.608 9.0066 9.7947 7.5316 6.6639 8.0669 5.261 6.6639 8.4604 10.7305 9.4126 11.6827 11.0238 2.3131 2.3131 6.6639 5.261 0.8641 8.0669 6.6639 0.2237 0 0.8478 8.0669 16.8254 7.6774 6.3114 5.9454 9.8988 6.8114 8.3114 6.62 9.62 11.1588 4.12 2.12 8.62 8.12 8.12 7.12 7.12 5.62 10.2078 10.2078 5.12 11.1588 5.62 4.12 11.9679 5.12 3.62 4.12 12.8814 11.8633 3.62 13.6904 12.6723 13.5859 2.62 3.62 2.12 2.62 4.1547 2.0853 2.62 1.12 2.5992 3.6408 2.12 0.62 2.0958 1.12 6.8114 7.3114 8.93 8.7026 8.0123 8.0123 8.7026 7.2277 6.5374 6.5374 7.2277 5.0374 5.7277 10.0162 11.6604 6.24 3.81 5.43 3 12.9462 11.2969 14.2568 12.6075 14.0875 4.7746 1.4654 3.24 0.81 3.9529 2.43 0 2.6316 1.7838 1.5601 0.81 7.1214 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 18 20 20 22 23 24 24 25 26 28 29 30 31 32 35 35 36 36 37 38 39 40 41 42 44 45 18 19 19 21 30 35 34 37 21 22 23 25 26 28 29 27 27 31 32 34 33 33 37 38 40 41 39 43 42 44 45 43 47 47 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07FB1800000000000000000000000000001000000003C78C1820000000000B1F400001F00100800000C28C19E1433C8B3C81200A80324F65C008280242112200898203874988860E2C0D191942008688602C8C8071080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1<I>H</I>-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piperidyl]-4-phenyl-4-imidazolin-2-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H33N5O.C2HF3O2/c1-25-12-17-31-32(22-25)38-34(28-10-6-3-7-11-28)35(37-31)29-15-13-26(14-16-29)23-40-20-18-30(19-21-40)41-24-33(39-36(41)42)27-8-4-2-5-9-27;3-2(4,5)1(6)7/h2-17,22,24,30H,18-21,23H2,1H3,(H,39,42);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTODZJIWIMMVFF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 665.26137445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H34F3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 665.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C=C(NC6=O)C7=CC=CC=C7.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C=C(NC6=O)C7=CC=CC=C7.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 665.26137445 49 0 0 0 0 0 0 0 2 -1