56588063 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 9 9 9 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 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 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 44 44 44 44 45 75 45 14 15 17 16 19 57 16 20 30 32 31 34 12 13 16 46 14 47 48 15 49 50 51 52 53 54 18 55 56 21 22 20 23 24 25 58 26 59 28 60 29 61 27 62 27 63 30 29 64 65 31 33 34 35 36 37 38 39 66 41 67 42 68 40 69 40 70 71 43 72 43 73 74 45 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 11.5253 11.1593 12.5253 13.7574 12.8913 7.5319 8.3366 6.7272 3.2018 3.2018 7.5319 6.6659 8.3979 6.6659 8.3979 7.5319 7.5319 6.6659 8.0319 7.0319 5.7998 6.6659 8.5319 6.5319 4.9338 5.7998 4.9338 8.0319 7.0319 4.0678 4.0678 2.3358 4.9338 2.3358 1.4418 4.9338 5.7998 1.4418 0.5357 0.5357 5.7998 6.6659 6.6659 12.0253 12.8913 6.995 6.0553 6.4538 8.61 9.0085 6.4538 6.0553 9.0085 8.61 8.1425 7.744 8.926 5.7998 7.2028 9.1519 5.9119 4.3969 5.7998 8.3419 6.7219 1.449 4.3969 5.7998 1.449 0 0 5.7998 7.2028 7.2028 14.2943 7.2584 5.8924 5.5264 6.3924 7.8924 6.7988 3.2152 3.2152 9.2988 11.2988 4.7988 5.2988 5.2988 6.2988 6.2988 3.7988 7.7988 8.2988 2.269 2.269 7.7988 9.2988 1.403 1.403 8.2988 9.7988 9.2988 0.5369 0.5369 9.7988 10.7988 9.7988 11.2988 10.7988 9.2642 12.2988 10.7988 11.3335 9.778 10.8196 12.7988 11.2988 12.2988 6.3924 6.8924 4.4888 5.4065 4.7162 4.7162 5.4065 6.8814 6.1912 6.1912 6.8814 7.6912 8.3814 3.4078 7.1788 9.6088 1.403 1.403 7.9888 10.4188 0 0 8.6442 12.6088 10.1788 11.9534 9.4659 11.1317 13.4188 10.9888 12.6088 6.7024 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 7 7 8 8 9 9 10 10 18 18 19 19 20 21 22 23 24 25 26 28 30 32 32 33 33 34 35 36 37 38 39 41 42 16 19 16 20 30 32 31 34 21 22 20 23 24 25 26 28 29 27 27 29 31 34 35 36 37 38 39 41 42 40 40 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 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 00000371E07FB1800000000000000000000000000001600000003C78C1820000000058B1FE00001F00100800000D08C19F1431D8B7C99200A80326F26C0082802DA112A00999203874988868E2C09991942008689002C8C8271080C00E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)-1-piperidyl]methyl]phenyl]-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl]phenyl]-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1<I>H</I>-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-quinoxaline;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidino]methyl]phenyl]-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H29N5.C2HF3O2/c1-2-8-24(9-3-1)31-32(35-28-11-5-4-10-27(28)34-31)25-16-14-23(15-17-25)22-38-20-18-26(19-21-38)33-36-29-12-6-7-13-30(29)37-33;3-2(4,5)1(6)7/h1-17,26H,18-22H2,(H,36,37);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHGGFHXMHJEQMO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.23515970 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H30F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=CC=CC=C3N2)CC4=CC=C(C=C4)C5=NC6=CC=CC=C6N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=CC=CC=C3N2)CC4=CC=C(C=C4)C5=NC6=CC=CC=C6N=C5C7=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 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.23515970 45 0 0 0 0 0 0 0 2 -1