Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43330
Common Name:	Pimozide
Systematic Name:	1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
RefMet Name:	Pimozide
Synonyms:	[PubChem Synonyms]
Exact Mass:	461.2279 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C28H29F2N3O
InChIKey:	YVUQSNJEYSNKRX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)[nH]c(=O)n2C1CCN(CCCC(c2ccc(cc2)F)c2ccc(cc2)F)CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16362
CHEBI ID:	8212
HMDB ID:	HMDB0015232
KEGG ID:	C07566
Chemspider ID:	15520
EPA CompTox DB:	DTXCID803474
Plant Metabolite Hub(Pmhub):	MS000001786

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	5
Aromatic Rings:	4
Rotatable Bonds:	7
van der Waals Molecular volume:	415.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.03 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	7.45
Molar Refractivity:	132.66
Fraction sp3 Carbons:	0.32
sp3 Carbons:	9

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y