1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzothiazol-2-yl-[3-(trifluoromethyl)phenyl]methyl]isonipecotic acid Formula: C21H19F3N2O2S MolecularWeight: 420.44797

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(C2=CC(=CC=C2)C(F)(F)F)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(CCC1C(=O)O)C(C2=CC(=CC=C2)C(F)(F)F)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H19F3N2O2S/c22-21(23,24)15-5-3-4-14(12-15)18(26-10-8-13(9-11-26)20(27)28)19-25-16-6-1-2-7-17(16)29-19/h1-7,12-13,18H,8-11H2,(H,27,28)