XQF
(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
| Created: | 2023-11-08 |
| Last modified: | 2025-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 2 |
| Bond Count | 59 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide |
| Systematic Name (OpenEye OEToolkits) | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide |
| Formula | C22 H21 Cl F6 N4 O3 |
| Molecular Weight | 538.871 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl |
| Canonical SMILES | CACTVS | 3.385 | C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@](c1cncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F)F)C(=O)C(F)Cl |
| InChI | InChI | 1.06 | InChI=1S/C22H21ClF6N4O3/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | IFNDNNAQPGBKRX-YLJYHZDGSA-N |
