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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(C2=CC=CC=C2C(F)(F)F)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(CCC1C(=O)O)C(C2=CC=CC=C2C(F)(F)F)C3=NC4=CC=CC=C4S3

InChI

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