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Pimavanserin Impurity 31

CAT: 1299-RM-P091331-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P091331-01Size:10 mg
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CAS Number
2377646-60-9
Synonyms
3- (4- (sec-butoxy) benzyl) -1- (4-fluorobenzyl) -1- (1-methylpiperidin-4-yl) urea
Molecular Formula
C25H34FN3O2
Molecular Weight
427.56
Target Alternative Name
Pimavanserin
Product Name Synonym
3- (4- (sec-butoxy) benzyl) -1- (4-fluorobenzyl) -1- (1-methylpiperidin-4-yl) urea

Chemical Information

3-(4-(Sec-butoxy)benzyl)-1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea
CAS Number2377646-60-9
PubChem CID155217369
IUPAC Name3-[(4-butan-2-yloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
Molecular FormulaC25H34FN3O2
Molecular Weight427.6
XLogP4.5
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity525
SMILES
CCC(C)OC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C
InChI
InChI=1S/C25H34FN3O2/c1-4-19(2)31-24-11-7-20(8-12-24)17-27-25(30)29(23-13-15-28(3)16-14-23)18-21-5-9-22(26)10-6-21/h5-12,19,23H,4,13-18H2,1-3H3,(H,27,30)
InChIKey
PRSNNKXHLLRVPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(Sec-butoxy)benzyl)-1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea
CAS: 2377646-60-9
CID: 155217369
Formula: C25H34FN3O2
MW: 427.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.6
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass427.26350550
Monoisotopic Mass427.26350550
Topological Polar Surface Area44.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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