A1IDP
Summary
| Name: | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide |
| Formula: | C24 H26 F3 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 445.477 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26F3N3O2/c1-3-23(31)30(15(2)16-4-11-22(24(25,26)27)17(12-16)14-28)19-6-9-20(10-7-19)32-21-8-5-18(29)13-21/h4,6-7,9-12,15,18,21H,3,5,8,13,29H2,1-2H3/t15-,18+,21+/m0/s1 |
| InChIKey | InChI | 1.06 | TYGCFJODHANZAI-RRMPHLOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F)(F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N([CH](C)c1ccc(c(c1)C#N)C(F)(F)F)c2ccc(O[CH]3CC[CH](N)C3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](C)c3ccc(c(c3)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc(c(c3)C#N)C(F)(F)F |
