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Pimavanserin Impurity 5

CAT: 1299-RM-P091305-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P091305-01Size:10 mg
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CAS Number
1134815-71-6
Synonyms
4- (1- (4-fluorobenzyl) -3- (4-isobutoxybenzyl) ureido) -1-methylpiperidine 1-oxide
Molecular Formula
C25H34FN3O3
Molecular Weight
443.55
Target Alternative Name
Pimavanserin
Product Name Synonym
4- (1- (4-fluorobenzyl) -3- (4-isobutoxybenzyl) ureido) -1-methylpiperidine 1-oxide

Chemical Information

Pimavanserin N-oxide
CAS Number1134815-71-6
PubChem CID87619654
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
Molecular FormulaC25H34FN3O3
Molecular Weight443.6
XLogP4
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity567
SMILES
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CC[N+](CC3)(C)[O-]
InChI
InChI=1S/C25H34FN3O3/c1-19(2)18-32-24-10-6-20(7-11-24)16-27-25(30)28(17-21-4-8-22(26)9-5-21)23-12-14-29(3,31)15-13-23/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
InChIKey
OJRCOBBRTONMAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pimavanserin N-oxide
CAS: 1134815-71-6
CID: 87619654
Formula: C25H34FN3O3
MW: 443.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass443.25842012
Monoisotopic Mass443.25842012
Topological Polar Surface Area59.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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