3PJ
Summary
| Name: | N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide |
| Synonyms: | N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide |
| Formula: | C28 H33 F3 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.568 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide |
| OpenEye OEToolkits | 1.7.0 | N-[4-(3-azanyl-3-oxo-propyl)-4-phenyl-cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F |
| SMILES | CACTVS | 3.370 | C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C28H33F3N2O3/c1-26(36,28(29,30)31)20-9-7-19(8-10-20)25(35)33(22-11-12-22)23-13-16-27(17-14-23,18-15-24(32)34)21-5-3-2-4-6-21/h2-10,22-23,36H,11-18H2,1H3,(H2,32,34)/t23-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | GGXWRFSOCBTDDI-YGPDHOBYSA-N |
