Rolapitant

CAT: 0127-BUP12193-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12193-05Size:100 mg

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CAS Number

552292-08-7

Synonyms

SCH619734

Purity

=98%

Smiles

[H][C@](C)(OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Chemical Information

Rolapitant

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, a member of piperidines, an azaspiro compound, an organofluorine compound and a member of pyrrolidin-2-ones. It is a conjugate base of a rolapitant(1+).

CAS Number	552292-08-7
PubChem CID	10311306
IUPAC Name	(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
Molecular Formula	C25H26F6N2O2
Molecular Weight	500.5
XLogP	4.4
Topological Polar Surface Area	50.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	731

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4

InChI

InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

InChIKey

FIVSJYGQAIEMOC-ZGNKEGEESA-N

Chemical Structure

2D Structure

CAS: 552292-08-7

CID: 10311306

Formula: C25H26F6N2O2

MW: 500.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	500.5
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	500.18984705
Monoisotopic Mass	500.18984705
Topological Polar Surface Area	50.4 Å²
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

Alternative Products

Catalog	Name
MBS384008-01	Rolapitant
CS-O-64790	Rolapitant-d4
A13680-500	Rolapitant 500mg
A13680-100	Rolapitant 100mg
A13680-10	Rolapitant 10mg
A13680-1	Rolapitant 1mg
GTR19237183-01	Rolapitant hydrochloride
B5910-50	Rolapitant HCl

Rolapitant

Chemical Information

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