4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(2-methyl-1-piperidyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(2-methyl-1-piperidinyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(2-methylpiperidino)-6-(trifluoromethyl)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H20F3N3O2S MolecularWeight: 411.44121

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C2=NC(=NC(=C2)C(F)(F)F)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1CCCCN1C2=NC(=NC(=C2)C(F)(F)F)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H20F3N3O2S/c1-12-4-2-3-9-25(12)16-10-15(19(20,21)22)23-18(24-16)28-11-13-5-7-14(8-6-13)17(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)