Y8Z
Summary
| Name: | N-[(1R,3R)-3-{(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide |
| Formula: | C28 H30 Cl F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 579.01 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,3R)-3-{(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-chloranyl-~{N}-[(1~{R},3~{S})-3-[(2~{S})-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]carbonylcyclopentyl]-3-(trifluoromethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C1CCC(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)C1)N1CCN(CC(=O)NC)C(=O)C1Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C28H30ClF3N4O4/c1-33-24(37)16-35-11-12-36(23(27(35)40)13-17-5-3-2-4-6-17)26(39)19-7-9-20(14-19)34-25(38)18-8-10-22(29)21(15-18)28(30,31)32/h2-6,8,10,15,19-20,23H,7,9,11-14,16H2,1H3,(H,33,37)(H,34,38)/t19-,20-,23?/m1/s1 |
| InChIKey | InChI | 1.06 | VYTGFXCOUVGDEC-VJOPYQGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)[C@H]3CC[C@H](C3)NC(=O)c4ccc(Cl)c(c4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)[CH]3CC[CH](C3)NC(=O)c4ccc(Cl)c(c4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1CCN([C@H](C1=O)Cc2ccccc2)C(=O)[C@H]3CC[C@H](C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1CCN(C(C1=O)Cc2ccccc2)C(=O)C3CCC(C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl |
