WE2
Summary
Name: | 6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
Formula: | C14 H14 F5 N O4 |
Formal charge: | 0 |
Formula weight: | 355.257 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | 6-[bis(fluoranyl)methyl]-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC)C(F)F |
InChI | InChI | 1.06 | InChI=1S/C14H14F5NO4/c1-5(2)4-6-7(13(23)24-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)22/h5,11H,4H2,1-3H3,(H,21,22) |
InChIKey | InChI | 1.06 | HWCYWFXTWKPSIT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F |
SMILES | CACTVS | 3.385 | COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F)C(F)F)C(=O)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F)C(F)F)C(=O)OC |