BD0
Summary
| Name: | [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone |
| Synonyms: | 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium |
| Formula: | C22 H23 Cl F2 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 436.879 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H23ClF2N2O3/c23-17-10-16(19(28)11-20(17)29)21(30)27-8-1-2-18(27)15-5-3-14(4-6-15)12-26-9-7-22(24,25)13-26/h3-6,10-11,18,28-29H,1-2,7-9,12-13H2/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | MKPBMJPMGDZEOP-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3 |
| SMILES | CACTVS | 3.385 | Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH]2c3ccc(CN4CCC(F)(F)C4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(cc4O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc(c(cc4O)O)Cl |
