A1IJ2
Summary
| Name: | 1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid |
| Formula: | C23 H16 F3 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 487.385 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1~{R})-4-(trifluoromethyl)-2,3-dihydro-1~{H}-inden-1-yl]pyrimidine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | JDARDSVOVYVQST-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([CH]4CCc5c4cccc5C(F)(F)F)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)[C@@H]4CCc5c4cccc5C(F)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)C4CCc5c4cccc5C(F)(F)F)C(=O)O |
