BWL
Summary
| Name: | (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
| Formula: | C28 H34 F3 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 533.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H34F3N3O4/c1-3-32(4-2)16-17-33(26(36)18-25(35)24-6-5-15-34(24)27(37)38)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(29,30)31/h7-14,18,24,35H,3-6,15-17,19H2,1-2H3,(H,37,38)/b25-18-/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | GTFYUFYLBSPPRI-BUFPPZMGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C(O)=O |
| SMILES | CACTVS | 3.385 | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)/C=C(/[C@@H]3CCCN3C(=O)O)\O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(C3CCCN3C(=O)O)O |
