56588052 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 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 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 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 33 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 44 44 45 45 46 47 47 47 47 19 48 80 48 15 16 17 12 18 19 19 21 61 30 35 34 37 13 14 49 15 50 51 16 52 53 54 55 56 57 20 58 59 21 60 22 23 24 25 62 26 63 28 29 27 64 27 65 30 31 66 32 67 34 33 68 33 69 70 36 37 38 39 40 41 42 71 44 72 45 73 43 74 43 75 76 46 77 46 78 79 48 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 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 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 76 77 78 79 80 13.1925 12.8264 14.1925 5.7718 15.4245 14.5585 7.5319 7.5319 7.0319 3.2018 3.2018 7.5319 6.6659 8.3979 6.6659 8.3979 7.5319 8.3409 6.7229 6.6659 8.0319 5.7998 6.6659 8.6197 4.9338 5.7998 4.9338 8.213 9.6142 4.0678 8.8007 10.202 9.7952 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 13.6925 14.5585 6.995 6.0553 6.4538 8.61 9.0085 6.4538 6.0553 9.0085 8.61 8.1425 7.744 8.9306 6.6675 5.7998 7.2028 4.3969 5.7998 7.5963 9.8664 8.5486 10.8186 10.1597 1.449 4.3969 5.7998 1.449 0 0 5.7998 7.2028 7.2028 15.9615 7.6774 6.3114 5.9454 4.3581 6.8114 8.3114 7.6368 4.6368 3.098 10.1368 12.1368 5.6368 6.1368 6.1368 7.1368 7.1368 8.6368 4.049 4.049 9.1368 3.098 8.6368 10.1368 2.289 9.1368 10.6368 10.1368 1.3754 2.3935 10.6368 0.5664 1.5845 0.6709 11.6368 10.6368 12.1368 11.6368 10.1022 13.1368 11.6368 12.1715 10.616 11.6576 13.6368 12.1368 13.1368 6.8114 7.3114 5.3268 6.2445 5.5542 5.5542 6.2445 7.7194 7.0292 7.0292 7.7194 8.5292 9.2194 4.2406 2.5964 8.0168 10.4468 8.8268 11.2568 1.3106 2.9599 0 1.6493 0.1693 9.4822 13.4468 11.0168 12.7914 10.3039 11.9697 14.2568 11.8268 13.4468 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 18 20 20 22 23 24 24 25 26 28 29 30 31 32 35 35 36 36 37 38 39 40 41 42 44 45 18 19 19 21 30 35 34 37 21 22 23 25 26 28 29 27 27 31 32 34 33 33 37 38 39 40 41 42 44 45 43 43 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 978 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1800000000000000000000000000001000000003C78C1820000000000B1F400001F00100800000C28C19E1431C8B3C81200A80324F65C008280242112200898203874988860E2C0D191942008688602C8C8071080C00E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenyl-3-[1-[[4-(3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-1-[1-[4-(3-phenylquinoxalin-2-yl)benzyl]-4-piperidyl]-4-imidazolin-2-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H31N5O.C2HF3O2/c41-35-38-32(26-9-3-1-4-10-26)24-40(35)29-19-21-39(22-20-29)23-25-15-17-28(18-16-25)34-33(27-11-5-2-6-12-27)36-30-13-7-8-14-31(30)37-34;3-2(4,5)1(6)7/h1-18,24,29H,19-23H2,(H,38,41);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPFSDXJRYHFWMT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.24572439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H32F3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.7 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=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(CCC1N2C=C(NC2=O)C3=CC=CC=C3)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 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.24572439 48 0 0 0 0 0 0 0 2 -1