C102H97F10N19O18 — CID 159744139
3-(difluoromethyl)-N-[1-(1-methylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-[1-(difluoromethyl)-2-oxo-4-pyridinyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide;3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid (PubChem CID 159744139) has the molecular formula C102H97F10N19O18 and a molecular weight of 2066.99 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(1-methylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-[1-(difluoromethyl)-2-oxo-4-pyridinyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide;3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid.
| Compound Name | 3-(difluoromethyl)-N-[1-(1-methylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-[1-(difluoromethyl)-2-oxo-4-pyridinyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide;3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid |
|---|---|
| PubChem CID | 159744139 |
| Molecular Formula | C102H97F10N19O18 |
| Molecular Weight | 2066.99 g/mol |
| Exact Mass | 2065.71 |
| IUPAC Name | 3-(difluoromethyl)-N-[1-(1-methylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-[1-(difluoromethyl)-2-oxo-4-pyridinyl]-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]benzamide;3-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]propanoic acid |
| SMILES | CN1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-c2ccn(C(F)F)c(=O)c2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(-c2ccn(CC(F)(F)F)c(=O)c2)c1.O=C(O)CCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCOCC3=O)ccc21 |
| InChI | InChI=1S/C28H26F3N5O5.C27H25F2N5O5.C25H27F2N5O3.C22H19F3N4O5/c29-28(30,31)17-34-9-7-19(14-24(34)38)18-3-1-4-20(13-18)26(40)33-27-32-22-15-21(35-10-12-41-16-25(35)39)5-6-23(22)36(27)8-2-11-37;28-26(29)34-9-7-18(14-23(34)36)17-3-1-4-19(13-17)25(38)31-27-30-21-15-20(32-10-12-39-16-24(32)37)5-6-22(21)33(27)8-2-11-35;1-30-9-7-18(8-10-30)32-21-6-5-19(31-11-12-35-15-22(31)33)14-20(21)28-25(32)29-24(34)17-4-2-3-16(13-17)23(26)27;23-22(24,25)14-3-1-2-13(10-14)20(33)27-21-26-16-11-15(28-8-9-34-12-18(28)30)4-5-17(16)29(21)7-6-19(31)32/h1,3-7,9,13-15,37H,2,8,10-12,16-17H2,(H,32,33,40);1,3-7,9,13-15,26,35H,2,8,10-12,16H2,(H,30,31,38);2-6,13-14,18,23H,7-12,15H2,1H3,(H,28,29,34);1-5,10-11H,6-9,12H2,(H,31,32)(H,26,27,33) |
| InChIKey | NCVFVRFPMLUJIV-UHFFFAOYSA-N |
| XLogP | 13.68 |
| TPSA | 430.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2066.99 |
| LogP ≤ 5 | 13.68 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |