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
- External Links
- ChemSpider
- 9861023
- ChEMBL
- CHEMBL2107320
- Wikipedia
- Casopitant
- Predicted Properties
Property Value Source Water Solubility 0.00445 mg/mL ALOGPS logP 4.73 ALOGPS logP 4.97 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 7.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 47.1 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 149.02 m3·mol-1 Chemaxon Polarizability 57.96 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon