53300696 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 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 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 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 44 44 45 46 46 46 46 19 47 79 47 15 16 17 12 18 19 19 20 59 31 33 32 35 13 14 48 15 49 50 16 51 52 53 54 55 56 21 57 58 20 22 23 24 25 26 60 27 61 28 62 29 63 27 64 65 30 66 30 67 31 32 34 35 36 38 39 37 41 68 40 69 42 70 43 71 41 44 72 45 73 45 74 75 76 77 78 47 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 1 2 2 2 1 1 1 1 1 1 1 2 1 2 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 4.5254 4.1594 5.5254 6.6407 6.7574 5.8914 8.396 8.396 7.896 4.0659 4.0659 8.396 7.53 9.262 7.53 9.262 8.396 9.2007 7.5913 8.8901 7.53 10.1792 9.5579 7.53 6.6639 10.8471 10.5364 6.6639 5.7979 5.7979 4.9319 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 5.0254 5.8914 8.9329 7.3179 6.9194 9.8726 9.4741 6.9194 7.3179 9.4741 9.8726 8.608 9.0066 7.5298 10.3718 9.3653 8.0669 6.6639 11.4537 10.9505 6.6639 5.261 2.3131 2.3131 6.6639 5.261 0.8641 8.0669 6.6639 0.2237 0 0.8478 8.0669 7.2944 1.732 0.366 0 14.2661 0.866 2.366 10.9931 13.9931 15.5229 8.4931 6.4931 12.9931 12.4931 12.4931 11.4931 11.4931 9.9931 14.5767 14.5767 15.5272 9.4931 14.3705 16.2716 8.4931 9.9931 15.1148 16.0653 7.9931 9.4931 8.4931 7.9931 6.9931 7.9931 6.4931 6.9931 8.5278 6.4585 6.9931 5.4931 6.9723 8.0139 6.4931 4.9931 6.469 5.4931 0.866 1.366 13.3031 13.0757 12.3855 12.3855 13.0757 11.6008 10.9105 10.9105 11.6008 9.4105 10.1008 16.0233 13.7812 16.8609 8.1831 10.6131 14.987 16.5268 7.3731 9.8031 9.1477 5.8385 7.6131 5.1831 8.326 6.8031 4.3731 7.0047 6.1569 5.9332 5.1831 1.176 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 18 20 21 21 22 23 24 25 26 28 29 31 33 33 34 34 35 36 37 38 39 40 42 43 18 19 19 20 31 33 32 35 20 22 23 24 25 26 27 28 29 27 30 30 32 35 36 38 39 37 41 40 42 43 41 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 929 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100800000C28C19E1433C8B3C81200A80324F25C008280242112200898203874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2021.10.14 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 2021.10.14 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 2021.10.14 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 2021.10.14 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 2021.10.14 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 2021.10.14 InChI=1S/C34H31N5O.C2HF3O2/c1-23-11-16-28-30(21-23)36-32(25-7-3-2-4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,37,40);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNQWLJSLHBEBJU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.24572439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H32F3N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.24572439 47 0 0 0 0 0 0 0 2 -1