CAS 706779-91-1|Pimavanserin|3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea|3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylprop...

General Information

Structure

Molecular Formula

C₂₅H₃₄FN₃O₂

Molecular Mass

427.5547632

Exact Mass

427.26350556

Charge

InChI

InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)

InChIKey

RKEWSXXUOLRFBX-UHFFFAOYSA-N

Canonic Smiles

CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cc1)F)C

Isomeric Smiles

Fc1ccc(cc1)CN(C1CCN(CC1)C)C(=O)NCc1ccc(cc1)OCC(C)C

Calculated Properties

JChem

Acid pKa

14.662267

H Acceptors

H Donor

LogD (pH = 5.5)

1.1754508

LogD (pH = 7.4)

2.9339092

Log P

4.0122805

Molar Refractivity

122.9328

Polarizability

47.323593

Polar Surface Area

44.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Pimavanserin1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)ureaN-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]ureaPimavanserinN-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide

IUPAC Traditional name

3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea

IUPAC name

3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea

Names and Identifiers

Registration numbers

PubChem CID

10071196

PubChem SID

162104969

CAS Number

706779-91-1