XDQ
Summary
| Name: | (2~{R})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{N}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide |
| Formula: | C21 H21 Cl2 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 521.317 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{N}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H21Cl2F3N4O4/c1-20(13-10-27-12-28-11-13,19(32)29-14-6-8-33-9-7-14)30(18(31)17(22)24)15-2-4-16(5-3-15)34-21(23,25)26/h2-5,10-12,14,17H,6-9H2,1H3,(H,29,32)/t17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | YWLKYOUHSKWUGZ-YLJYHZDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3 |
| SMILES | CACTVS | 3.385 | C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C(=O)C(F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C(=O)C(F)Cl |
