EFD
Summary
| Name: | avacopan |
| Synonyms: | (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide |
| Formula: | C33 H35 F4 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 581.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoranyl-6-methyl-phenyl)carbonyl-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | PUKBOVABABRILL-YZNIXAGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F |
