Met003117: Pimozide
Metabolite Information
Name
Pimozide
IUPAC Name
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
Molecular Formula
C28H29F2N3O
Molecular Weight
461.5
Exact Mass
461.2278689
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChIKey
YVUQSNJEYSNKRX-UHFFFAOYSA-N
InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Benzenoids
Class:
Benzene and substituted derivatives
Subclass:
Diphenylmethanes
Crops containing this metabolite
astragalus
parsley
parsley
Metabolite Spectrum Accession Label