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Pimavanserin Impurity 15

CAT: 1299-RM-P091315-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P091315-01Size:10 mg
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CAS Number
2518374-84-8
Synonyms
1,1-bis (4-fluorobenzyl) -3- (4-isobutoxybenzyl) urea
Molecular Formula
C26H28F2N2O2
Molecular Weight
438.51
Target Alternative Name
Pimavanserin
Product Name Synonym
1,1-bis (4-fluorobenzyl) -3- (4-isobutoxybenzyl) urea

Chemical Information

1,1-Bis(4-fluorobenzyl)-3-(4-isobutoxybenzyl)urea
CAS Number2518374-84-8
PubChem CID168445424
IUPAC Name1,1-bis[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
Molecular FormulaC26H28F2N2O2
Molecular Weight438.5
XLogP5.5
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity514
SMILES
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)CC3=CC=C(C=C3)F
InChI
InChI=1S/C26H28F2N2O2/c1-19(2)18-32-25-13-7-20(8-14-25)15-29-26(31)30(16-21-3-9-23(27)10-4-21)17-22-5-11-24(28)12-6-22/h3-14,19H,15-18H2,1-2H3,(H,29,31)
InChIKey
SWEMMQSNYOUVBG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,1-Bis(4-fluorobenzyl)-3-(4-isobutoxybenzyl)urea
CAS: 2518374-84-8
CID: 168445424
Formula: C26H28F2N2O2
MW: 438.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass438.21188446
Monoisotopic Mass438.21188446
Topological Polar Surface Area41.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity514
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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