56588066 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 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 42 42 43 43 44 45 41 45 45 45 46 75 46 15 16 18 17 20 58 17 21 31 33 32 35 13 14 17 47 15 48 49 16 50 51 52 53 54 55 19 56 57 22 23 21 24 25 26 59 27 60 29 61 30 62 28 63 28 64 31 30 65 66 32 34 35 36 37 38 39 40 67 42 68 43 69 41 70 41 71 44 72 44 73 74 46 1 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 2 1 2 1 1 2 1 1 1 2 1 2 1 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 0 11.8535 11.4875 12.8535 14.0856 13.2195 7.8602 7.0555 8.665 3.5301 3.5301 7.8602 6.9942 8.7263 6.9942 8.7263 7.8602 7.8602 6.9942 7.3602 8.3602 6.9942 6.1282 6.8602 8.8602 6.1282 5.2622 5.2622 7.3602 8.3602 4.3961 4.3961 2.6641 5.2622 2.6641 1.7702 6.1282 5.2622 1.7702 0.8641 0.8641 6.9942 6.1282 6.9942 12.3535 13.2195 8.3972 6.7822 6.3836 9.3369 8.9383 6.3836 6.7822 8.9383 9.3369 8.0723 8.4708 6.4662 7.5312 6.1282 6.2402 9.4802 6.1282 4.7252 7.0502 8.6702 1.7773 6.1282 4.7252 1.7773 0.3284 7.5312 6.1282 7.5312 14.6225 2.0958 7.2584 5.8924 5.5264 6.3924 7.8924 6.62 10.2036 10.2036 4.12 2.12 8.62 8.12 8.12 7.12 7.12 9.62 5.62 5.12 11.1498 11.1498 4.12 5.62 12.0159 12.0159 3.62 5.12 4.12 12.8819 12.8819 3.62 2.62 3.62 2.12 2.62 4.1547 2.62 1.12 2.0853 3.6408 2.5992 2.12 0.62 1.12 6.3924 6.8924 8.93 8.7026 8.0123 8.0123 8.7026 7.2277 6.5374 6.5374 7.2277 5.0374 5.7277 10.011 3.81 6.24 12.0159 12.0159 3 5.43 13.4188 13.4188 4.7746 3.24 0.81 1.4654 3.9529 2.43 0 0.81 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 8 8 9 9 10 10 11 11 19 19 20 20 21 22 23 24 25 26 27 29 31 33 33 34 34 35 36 37 38 39 40 42 43 17 20 17 21 31 33 32 35 22 23 21 24 25 26 27 29 30 28 28 30 32 35 36 37 38 39 40 42 43 41 41 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E07FB1C00000000000000000000000000001600000003C78C1820000000058B1FE00001F00100800000D08C19F1C31D8B7C99200A80326F26C0082802DA112A00999203874988868E2C09991942008689002C8C8271080C00E40000000000000208000000000000040000000000000 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]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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]-6-fluoranyl-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]-6-fluoro-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H28FN5.C2HF3O2/c34-26-14-15-29-30(20-26)36-31(23-6-2-1-3-7-23)32(35-29)24-12-10-22(11-13-24)21-39-18-16-25(17-19-39)33-37-27-8-4-5-9-28(27)38-33;3-2(4,5)1(6)7/h1-15,20,25H,16-19,21H2,(H,37,38);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WCMGDWQWUMZYQG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.22573783 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H29F4N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.6 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=C(C=C(C=C6)F)N=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=C(C=C(C=C6)F)N=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 2021.05.07 627.22573783 46 0 0 0 0 0 0 0 2 -1