A1DBY
Summary
| Name: | N,N'-[(1S,2S,4R)-2-hydroxybicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide] |
| Formula: | C24 H24 Cl2 F2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 529.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N,N'-[(1S,2S,4R)-2-hydroxybicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide] |
| OpenEye OEToolkits | 3.1.0.0 | 2-(4-chloranyl-3-fluoranyl-phenoxy)-~{N}-[(3~{S})-4-[2-(4-chloranyl-3-fluoranyl-phenoxy)ethanoylamino]-3-oxidanyl-1-bicyclo[2.2.2]octanyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CC2(CCC1(CC2)NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)COc1ccc(Cl)c(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C24H24Cl2F2N2O5/c25-16-3-1-14(9-18(16)27)34-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-35-15-2-4-17(26)19(28)10-15/h1-4,9-10,20,31H,5-8,11-13H2,(H,29,32)(H,30,33)/t20-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.06 | QANASUQVKFAXJZ-NKKJXINNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC2(CCC1(CC2)NC(=O)COc3ccc(Cl)c(F)c3)NC(=O)COc4ccc(Cl)c(F)c4 |
| SMILES | CACTVS | 3.385 | O[CH]1CC2(CCC1(CC2)NC(=O)COc3ccc(Cl)c(F)c3)NC(=O)COc4ccc(Cl)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1OCC(=O)NC23CCC(CC2)([C@H](C3)O)NC(=O)COc4ccc(c(c4)F)Cl)F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1OCC(=O)NC23CCC(CC2)(C(C3)O)NC(=O)COc4ccc(c(c4)F)Cl)F)Cl |
