Pimavanserin Impurity 29

CAT: 1299-RM-P091329-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P091329-01Size:10 mg

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CAS Number

2703574-90-5

Synonyms

3- (4- (tert-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- (tert-butoxy) benzyl) -1- (4-fluorobenzyl) -1- (1-methylpiperidin-4-yl) urea

Chemical Information

Pimavanserin Impurity 29

CAS Number	2703574-90-5
PubChem CID	95288773
IUPAC Name	1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
Molecular Formula	C25H34FN3O2
Molecular Weight	427.6
XLogP	4.2
Topological Polar Surface Area	44.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	543

SMILES

CC(C)(C)OC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C

InChI

InChI=1S/C25H34FN3O2/c1-25(2,3)31-23-11-7-19(8-12-23)17-27-24(30)29(22-13-15-28(4)16-14-22)18-20-5-9-21(26)10-6-20/h5-12,22H,13-18H2,1-4H3,(H,27,30)

InChIKey

GQIYLIDAEINRKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2703574-90-5

CID: 95288773

Formula: C25H34FN3O2

MW: 427.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	427.6
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	427.26350550
Monoisotopic Mass	427.26350550
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	543
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes