A1C9W
Summary
| Name: | N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluoro-3-[(2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}propan-2-yl)carbamamido]benzamide |
| Formula: | C26 H26 F4 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.503 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluoro-3-[(2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}propan-2-yl)carbamamido]benzamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-3-[2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]propan-2-ylcarbamoylamino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)CCC1NC(=O)c1cccc(NC(=O)NC(C)(C)c2ccc(cc2)C2(CC2)C(F)(F)F)c1F |
| InChI | InChI | 1.06 | InChI=1S/C26H26F4N4O4/c1-24(2,14-6-8-15(9-7-14)25(12-13-25)26(28,29)30)34-23(38)32-17-5-3-4-16(20(17)27)21(36)31-18-10-11-19(35)33-22(18)37/h3-9,18H,10-13H2,1-2H3,(H,31,36)(H2,32,34,38)(H,33,35,37)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | JFKMQFJWKUDMLY-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NC(=O)Nc1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F)c3ccc(cc3)C4(CC4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(NC(=O)Nc1cccc(C(=O)N[CH]2CCC(=O)NC2=O)c1F)c3ccc(cc3)C4(CC4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ccc(cc1)C2(CC2)C(F)(F)F)NC(=O)Nc3cccc(c3F)C(=O)N[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1ccc(cc1)C2(CC2)C(F)(F)F)NC(=O)Nc3cccc(c3F)C(=O)NC4CCC(=O)NC4=O |
