chempirical

Pimavanserin tartrate

C29H40FN3O8CAS 706782-28-7577.65 g/mol

Open in Covalent MOL file
OHNONFNOHOOHOHOOH
AlcoholAryl halideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C29H40FN3O8
Molar mass
577.65 g/mol
Exact mass
577.2799 Da
logP
2.75Crippen estimate
Polar surface area
163.4 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
11
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
706782-28-7
SMILES
CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey
XTTVNKCYECPJOF-LREBCSMRSA-N
InChI
InChI=1S/C25H34FN3O2.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Urea, N-[(4-fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
  • ACP 103

Work with Pimavanserin tartrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer Dl-tartaric acid133-37-9Free acid, enantiomer Pimavanserin706779-91-1Free base 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Choline bitartrate87-67-2Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt Potassium tartrate921-53-9Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt

Similar compounds

Metoprolol tartrate56392-17-735 % similar 4-Propoxymandelic acid79694-16-931 % similar 4-Fluorophenoxyacetic acid405-79-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook