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Homecas552292-08-7

552292-08-7

552292-08-7 structural image
Product Name: Rolapitant
Formula: C25H26F6N2O2
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COMPUTED DESCRIPTORS

Molecular Weight 500.5 g/mol
XLogP3 4.4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 5
Exact Mass 500.18984705 g/mol
Monoisotopic Mass 500.18984705 g/mol
Topological Polar Surface Area 50.4 Ų
Heavy Atom Count 35
Formal Charge 0
Complexity 731
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+).