1-[2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: 1-[2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanyl]acetyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]-1-oxoethyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]acetyl]proline Formula: C18H20F3N3O3S MolecularWeight: 415.42991

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC(=O)N2CCCC2C(=O)O

Isomeric SMILES

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC(=O)N2CCCC2C(=O)O

InChI

InChI=1S/C18H20F3N3O3S/c1-17(2,3)13-7-11(18(19,20)21)10(8-22)15(23-13)28-9-14(25)24-6-4-5-12(24)16(26)27/h7,12H,4-6,9H2,1-3H3,(H,26,27)