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Chemical structure of Casopitant mesylate

GC62888

Casopitant mesylate

Also known as (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

Casopitant mesylate (GW679769B) is a potent, selective, brain permeable and orally active neurokinin 1 (NK1) receptor antagonist

ChemicalCAS414910-30-8MW712.72FormulaC31H39F7N4O5S
CAS number
414910-30-8
Molecular weight
712.72
Formula
C31H39F7N4O5S
InChIKey
YRFKYVWDPCOSTE-REWBLLDVSA-N
Catalogue number
GC62888
Brand
GLPBIO
Computed properties PubChem CID 11686295 · TPSA 110 Ų · H-bond donors 1 · H-bond acceptors 13
TPSA
110 Ų
H-bond donors
1
H-bond acceptors
13
Rotatable bonds
4
Heavy atoms
48

SMILES CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C.CS(=O)(=O)O

Computed descriptors from PubChem (CID 11686295), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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