4-[[3-cyano-6-(phenylmethyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[3-cyano-6-(phenylmethyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[3-cyano-6-(phenylmethyl)-4-(trifluoromethyl)-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-benzyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]methyl]benzoic acid Formula: C22H15F3N2O2S MolecularWeight: 428.42691

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H15F3N2O2S/c23-22(24,25)19-11-17(10-14-4-2-1-3-5-14)27-20(18(19)12-26)30-13-15-6-8-16(9-7-15)21(28)29/h1-9,11H,10,13H2,(H,28,29)