Casopitant mesylateProduct ingredient for Casopitant

Name
Casopitant mesylate
Drug Entry
Casopitant
Accession Number
DBSALT002028
Structure
Synonyms
Not Available
UNII
7VSV9BL497
CAS Number
414910-30-8
Weight
Average: 712.72
Monoisotopic: 712.252938687
Chemical Formula
C31H39F7N4O5S
InChI Key
YRFKYVWDPCOSTE-REWBLLDVSA-N
InChI
InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1
IUPAC Name
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide; methanesulfonic acid
SMILES
CS(O)(=O)=O.C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1C)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
ChemSpider
9861023
ChEMBL
CHEMBL2107320
Wikipedia
Casopitant
Predicted Properties
PropertyValueSource
Water Solubility0.00445 mg/mLALOGPS
logP4.73ALOGPS
logP4.97Chemaxon
logS-5.1ALOGPS
pKa (Strongest Basic)7.31Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area47.1 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity149.02 m3·mol-1Chemaxon
Polarizability57.96 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon