56588057 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 9 9 9 8 8 8 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 33 33 34 35 36 36 37 37 38 39 39 40 40 41 41 42 42 43 43 44 45 45 46 46 47 49 49 49 49 20 50 81 50 16 17 18 13 19 20 20 22 63 31 36 35 38 48 14 15 51 16 52 53 17 54 55 56 57 58 59 21 60 61 22 62 23 24 25 26 64 27 65 29 30 28 66 28 67 31 32 68 33 69 35 34 70 34 71 72 37 38 39 40 41 42 43 73 45 74 46 75 44 76 44 77 48 47 78 47 79 80 50 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 3 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 1 1 2 1 2 1 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 76 77 78 79 80 81 14.3846 14.0186 15.3846 6.9643 16.6167 15.7507 8.7243 8.7243 8.2243 4.3942 4.3942 0 8.7243 9.5904 7.8583 9.5904 7.8583 8.7243 9.5334 7.9153 7.8583 9.2243 7.8583 6.9923 9.8121 6.9923 6.1263 6.1263 10.8067 9.4054 5.2602 11.3944 9.9932 10.9877 5.2602 3.5282 6.1263 3.5282 2.6343 6.9923 6.1263 2.6343 1.7282 1.7282 7.8583 6.9923 7.8583 0.8641 14.8846 15.7507 9.2613 10.201 9.8024 7.6463 7.2477 9.8024 10.201 7.2477 7.6463 8.9364 9.3349 10.123 7.8599 8.3953 6.9923 6.9923 5.5893 11.0588 8.7888 12.011 9.741 11.3521 2.6414 6.9923 5.5893 2.6414 1.1924 8.3953 6.9923 8.3953 17.1536 7.6774 6.3114 5.9454 9.8988 6.8114 8.3114 6.62 9.62 11.1588 4.12 2.12 1.5925 8.62 8.12 8.12 7.12 7.12 5.62 10.2078 10.2078 5.12 11.1588 4.12 5.62 11.9679 3.62 5.12 4.12 11.8633 12.8814 3.62 12.6723 13.6904 13.5859 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 2.0958 6.8114 7.3114 8.93 8.0123 8.7026 8.7026 8.0123 6.5374 7.2277 7.2277 6.5374 5.0374 5.7277 10.0162 11.6604 3.81 6.24 3 5.43 11.2969 12.9462 12.6075 14.2568 14.0875 4.7746 3.24 0.81 1.4654 3.9529 2.43 0 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 19 21 21 23 24 25 25 26 27 29 30 31 32 33 36 36 37 37 38 39 40 41 42 43 45 46 19 20 20 22 31 36 35 38 22 23 24 26 27 29 30 28 28 32 33 35 34 34 38 39 40 41 42 43 45 46 44 44 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 1110 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB1800000000000000000000000000001000000003C78C1820000000000B1F400001F00100800000C28C19E1431C8B3C81200B80724F65C00A2802421122008982038749888E0E2C0D191942008688602C8C80F1080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)-1-piperidyl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;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-(2-oxo-5-phenyl-1H-imidazol-3-yl)-1-piperidinyl]methyl]phenyl]-3-phenyl-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(2-oxo-5-phenyl-1<I>H</I>-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(2-oxidanylidene-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;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-(2-keto-4-phenyl-4-imidazolin-1-yl)piperidino]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H30N6O.C2HF3O2/c37-22-26-13-16-31-32(21-26)39-34(28-9-5-2-6-10-28)35(38-31)29-14-11-25(12-15-29)23-41-19-17-30(18-20-41)42-24-33(40-36(42)43)27-7-3-1-4-8-27;3-2(4,5)1(6)7/h1-16,21,24,30H,17-20,23H2,(H,40,43);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJCBMPHAQXYYDM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 676.24097336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H31F3N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 676.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C=C(NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)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(CCC1N2C=C(NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)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 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 676.24097336 50 0 0 0 0 0 0 0 2 -1