C92H88F3N19O16 — CID 158420570
3-cyano-N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazolidin-3-yl)benzimidazol-2-yl]benzamide;N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 158420570) has the molecular formula C92H88F3N19O16 and a molecular weight of 1772.83 g/mol. Its IUPAC name is 3-cyano-N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazolidin-3-yl)benzimidazol-2-yl]benzamide;N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
| Compound Name | 3-cyano-N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazolidin-3-yl)benzimidazol-2-yl]benzamide;N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 158420570 |
| Molecular Formula | C92H88F3N19O16 |
| Molecular Weight | 1772.83 g/mol |
| Exact Mass | 1771.66 |
| IUPAC Name | 3-cyano-N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-cyano-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazolidin-3-yl)benzimidazol-2-yl]benzamide;N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
| SMILES | C[C@H](CCO)n1c(NC(=O)c2cccc(C#N)c2)nc2cc(N3CCOCC3=O)ccc21.N#Cc1cccc(C(=O)Nc2nc3cc(N4CCOC4=O)ccc3n2CCCO)c1.N#Cc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CC2(CO)CC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CC1(CO)CC1)c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C24H23F3N4O4.C24H23N5O4.C23H23N5O4.C21H19N5O4/c25-24(26,27)16-3-1-2-15(10-16)21(34)29-22-28-18-11-17(30-8-9-35-12-20(30)33)4-5-19(18)31(22)13-23(14-32)6-7-23;25-12-16-2-1-3-17(10-16)22(32)27-23-26-19-11-18(28-8-9-33-13-21(28)31)4-5-20(19)29(23)14-24(15-30)6-7-24;1-15(7-9-29)28-20-6-5-18(27-8-10-32-14-21(27)30)12-19(20)25-23(28)26-22(31)17-4-2-3-16(11-17)13-24;22-13-14-3-1-4-15(11-14)19(28)24-20-23-17-12-16(25-8-10-30-21(25)29)5-6-18(17)26(20)7-2-9-27/h1-5,10-11,32H,6-9,12-14H2,(H,28,29,34);1-5,10-11,30H,6-9,13-15H2,(H,26,27,32);2-6,11-12,15,29H,7-10,14H2,1H3,(H,25,26,31);1,3-6,11-12,27H,2,7-10H2,(H,23,24,28)/t;;15-;/m..1./s1 |
| InChIKey | HALBXNMMTCZJRU-INFGGBCXSA-N |
| XLogP | 10.71 |
| TPSA | 458.13 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1772.83 |
| LogP ≤ 5 | 10.71 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |