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Rolapitant

CAT: 0127-BUP12193-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12193-03Size:25 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 Number552292-08-7
PubChem CID10311306
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 FormulaC25H26F6N2O2
Molecular Weight500.5
XLogP4.4
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity731
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
2D structure of Rolapitant
CAS: 552292-08-7
CID: 10311306
Formula: C25H26F6N2O2
MW: 500.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass500.18984705
Monoisotopic Mass500.18984705
Topological Polar Surface Area50.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
RM-R151200-01Rolapitant
BA5604-100Rolapitant (Standard)
B5910-10Rolapitant HCl
464807-01Rolapitant Hydrochloride

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