C103H111F10N17O17 — CID 157346380
tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate;3-(difluoromethyl)-N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 157346380) has the molecular formula C103H111F10N17O17 and a molecular weight of 2049.10 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate;3-(difluoromethyl)-N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
| Compound Name | tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate;3-(difluoromethyl)-N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 157346380 |
| Molecular Formula | C103H111F10N17O17 |
| Molecular Weight | 2049.10 g/mol |
| Exact Mass | 2047.82 |
| IUPAC Name | tert-butyl 4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxylate;3-(difluoromethyl)-N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[1-(1-hydroxypentan-3-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide |
| SMILES | CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.CCC(CCO)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.CCC(CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)F)c1 |
| InChI | InChI=1S/C29H32F3N5O5.C26H28F2N4O4.C24H25F3N4O4.C24H26F2N4O4/c1-28(2,3)42-27(40)35-11-9-20(10-12-35)37-23-8-7-21(36-13-14-41-17-24(36)38)16-22(23)33-26(37)34-25(39)18-5-4-6-19(15-18)29(30,31)32;27-24(28)17-2-1-3-18(12-17)25(35)30-26-29-21-13-20(31-10-11-36-15-23(31)34)8-9-22(21)32(26)19-6-4-16(14-33)5-7-19;1-2-17(8-10-32)31-20-7-6-18(30-9-11-35-14-21(30)33)13-19(20)28-23(31)29-22(34)15-4-3-5-16(12-15)24(25,26)27;1-2-17(8-10-31)30-20-7-6-18(29-9-11-34-14-21(29)32)13-19(20)27-24(30)28-23(33)16-5-3-4-15(12-16)22(25)26/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,33,34,39);1-3,8-9,12-13,16,19,24,33H,4-7,10-11,14-15H2,(H,29,30,35);3-7,12-13,17,32H,2,8-11,14H2,1H3,(H,28,29,34);3-7,12-13,17,22,31H,2,8-11,14H2,1H3,(H,27,28,33) |
| InChIKey | BHADYGSFCQQISV-UHFFFAOYSA-N |
| XLogP | 17.48 |
| TPSA | 396.07 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2049.10 |
| LogP ≤ 5 | 17.48 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |