957
Summary
| Name: | N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide |
| Formula: | C24 H32 F2 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 450.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-1-(3,5-difluorophenyl)-4-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-3-hydroxybutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]amino]-3-hydroxy-butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(C)C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC2)c3cc(cs3)CC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc(cs3)CC(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | YEGCCSKZPHGALE-LEWJYISDSA-N |
