1-[2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid Openeye Name: 1-[2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid CAS Name: 1-[2-[4-mercapto-2,3-bis(trifluoromethyl)phenyl]-1-oxoprop-2-enyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid Traditional Name: 1-[2-[4-mercapto-2,3-bis(trifluoromethyl)phenyl]acryloyl]isonipecotic acid Formula: C17H15F6NO3S MolecularWeight: 427.361319

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=C(C(=C(C=C1)S)C(F)(F)F)C(F)(F)F)C(=O)N2CCC(CC2)C(=O)O

Isomeric SMILES

C=C(C1=C(C(=C(C=C1)S)C(F)(F)F)C(F)(F)F)C(=O)N2CCC(CC2)C(=O)O

InChI

InChI=1S/C17H15F6NO3S/c1-8(14(25)24-6-4-9(5-7-24)15(26)27)10-2-3-11(28)13(17(21,22)23)12(10)16(18,19)20/h2-3,9,28H,1,4-7H2,(H,26,27)