C89H86F7N21O15 — CID 160836506
3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 160836506) has the molecular formula C89H86F7N21O15 and a molecular weight of 1822.78 g/mol. Its IUPAC name is 3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide.
| Compound Name | 3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide |
|---|---|
| PubChem CID | 160836506 |
| Molecular Formula | C89H86F7N21O15 |
| Molecular Weight | 1822.78 g/mol |
| Exact Mass | 1821.65 |
| IUPAC Name | 3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide |
| SMILES | N#Cc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.O=C(Nc1nc2cc(N3CCCNC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-n2cnnc2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1F |
| InChI | InChI=1S/C23H23N7O4.C22H20F4N4O4.C22H22F3N5O3.C22H21N5O4/c31-9-2-7-30-20-6-5-18(29-8-10-34-13-21(29)32)12-19(20)26-23(30)27-22(33)16-3-1-4-17(11-16)28-14-24-25-15-28;23-19-14(3-1-4-15(19)22(24,25)26)20(33)28-21-27-16-11-13(29-8-10-34-12-18(29)32)5-6-17(16)30(21)7-2-9-31;23-22(24,25)15-5-1-4-14(12-15)19(32)28-20-27-17-13-16(29-9-2-8-26-21(29)33)6-7-18(17)30(20)10-3-11-31;23-13-15-3-1-4-16(11-15)21(30)25-22-24-18-12-17(26-8-10-31-14-20(26)29)5-6-19(18)27(22)7-2-9-28/h1,3-6,11-12,14-15,31H,2,7-10,13H2,(H,26,27,33);1,3-6,11,31H,2,7-10,12H2,(H,27,28,33);1,4-7,12-13,31H,2-3,8-11H2,(H,26,33)(H,27,28,32);1,3-6,11-12,28H,2,7-10,14H2,(H,24,25,30) |
| InChIKey | SHMBGUGFXGLNDL-UHFFFAOYSA-N |
| XLogP | 10.32 |
| TPSA | 444.06 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1822.78 |
| LogP ≤ 5 | 10.32 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 27 |