56588048 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 17 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 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 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 32 33 34 34 35 35 36 37 37 38 38 39 39 40 40 41 41 42 43 43 44 44 45 45 45 46 47 28 47 47 47 20 48 79 48 16 17 18 13 19 20 20 21 60 32 34 33 36 14 15 49 16 50 51 17 52 53 54 55 56 57 22 58 59 21 23 24 25 26 27 61 28 62 29 63 30 64 28 65 31 66 31 67 32 33 35 36 37 39 40 38 42 68 41 69 43 70 44 71 42 45 72 46 73 46 74 75 76 77 78 48 1 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 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 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 11.2043 4.1594 4.5254 5.5254 6.6407 6.7574 5.8914 8.396 8.396 7.896 4.0659 4.0659 8.396 9.262 7.53 9.262 7.53 8.396 9.2007 7.5913 8.8901 7.53 10.1792 9.5579 6.6639 7.53 10.8471 10.5364 5.7979 6.6639 5.7979 4.9319 4.9319 3.1998 5.7979 3.1998 2.3059 2.3059 5.7979 6.6639 1.3998 1.3998 6.6639 7.53 0.5357 7.53 5.0254 5.8914 8.9329 9.8726 9.4741 7.3179 6.9194 9.4741 9.8726 6.9194 7.3179 8.608 9.0066 7.5298 10.3718 9.3653 6.6639 8.0669 11.4537 5.261 6.6639 2.3131 2.3131 5.261 6.6639 0.8641 6.6639 8.0669 0.2237 0 0.8478 8.0669 7.2944 12.4365 14.8607 16.2268 14.4947 9.893 15.3607 16.8607 6.62 9.62 11.1498 4.12 2.12 8.62 8.12 8.12 7.12 7.12 5.62 10.2036 10.2036 11.1541 5.12 9.9974 11.8984 5.62 4.12 10.7417 11.6922 5.12 3.62 4.12 3.62 2.62 3.62 2.12 2.62 4.1547 2.0853 1.12 2.62 2.5992 3.6408 0.62 2.12 2.0958 1.12 15.3607 15.8607 8.93 8.0123 8.7026 8.7026 8.0123 6.5374 7.2277 7.2277 6.5374 5.0374 5.7277 11.6502 9.4081 12.4878 6.24 3.81 10.6138 5.43 3 4.7746 1.4654 0.81 3.24 3.9529 0 2.43 2.6316 1.7838 1.5601 0.81 15.6707 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 12 12 19 19 21 22 22 23 24 25 26 27 29 30 32 34 34 35 35 36 37 38 39 40 41 43 44 19 20 20 21 32 34 33 36 21 23 24 25 26 27 28 29 30 28 31 31 33 36 37 39 40 38 42 41 43 44 42 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 966 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB1800400000000000000000000000001600000003C78C1820000000058B1F400001F02100800000C2AC19E3433C8B3C81200A80324F25C008280242117200898203876988860E2C1D391942008689602C8C8271080C00E48004040020000209000808004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloranyl-3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-chloro-3-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H30ClN5O.C2HF3O2/c1-22-7-13-28-29(19-22)37-32(24-5-3-2-4-6-24)33(36-28)25-10-8-23(9-11-25)21-39-17-15-27(16-18-39)40-31-14-12-26(35)20-30(31)38-34(40)41;3-2(4,5)1(6)7/h2-14,19-20,27H,15-18,21H2,1H3,(H,38,41);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFHDOCMPJCYDOO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 673.2067520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H31ClF3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 674.1 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)N6C7=C(C=C(C=C7)Cl)NC6=O.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)N6C7=C(C=C(C=C7)Cl)NC6=O.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 2021.05.07 673.2067520 48 0 0 0 0 0 0 0 2 -1