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Aprepitant Impurity 2

CAT: 1299-RM-A161831-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161831-04Size:100 mg
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CAS Number
327623-34-7
Synonyms
(S) -4-benzyl-2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) morpholin-3-one
Molecular Formula
C21H19F6NO3
Molecular Weight
447.37
Target Alternative Name
Aprepitant
Product Name Synonym
(S) -4-benzyl-2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) morpholin-3-one

Chemical Information

Aprepitant Impurity 2
CAS Number327623-34-7
PubChem CID102009333
IUPAC Name(2S)-4-benzyl-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
Molecular FormulaC21H19F6NO3
Molecular Weight447.4
XLogP4.5
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity583
SMILES
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2C(=O)N(CCO2)CC3=CC=CC=C3
InChI
InChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19-/m0/s1
InChIKey
KVPJNHLVRGUYGQ-DJJJIMSYSA-N
Chemical Structure
2D Structure
2D structure of Aprepitant Impurity 2
CAS: 327623-34-7
CID: 102009333
Formula: C21H19F6NO3
MW: 447.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.4
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass447.12691244
Monoisotopic Mass447.12691244
Topological Polar Surface Area38.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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