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Aprepitant Impurity 45

CAT: 1299-RM-A161845-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161845-03Size:50 mg
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CAS Number
419574-04-2
Synonyms
(5S,6R) -6- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -5- (4-fluorophenyl) morpholin-3-one
Molecular Formula
C20H16F7NO3
Molecular Weight
451.33
Target Alternative Name
Aprepitant
Product Name Synonym
(5S,6R) -6- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -5- (4-fluorophenyl) morpholin-3-one

Chemical Information

Aprepitant-M3 Metabolite
CAS Number419574-04-2
PubChem CID9933512
IUPAC Name(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
Molecular FormulaC20H16F7NO3
Molecular Weight451.3
XLogP4.5
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity597
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NC(=O)CO2)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H16F7NO3/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11/h2-8,10,17-18H,9H2,1H3,(H,28,29)/t10-,17+,18-/m1/s1
InChIKey
UISOBKKSNVFVOF-KTTLUUMZSA-N
Chemical Structure
2D Structure
2D structure of Aprepitant-M3 Metabolite
CAS: 419574-04-2
CID: 9933512
Formula: C20H16F7NO3
MW: 451.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.3
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass451.10184051
Monoisotopic Mass451.10184051
Topological Polar Surface Area47.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity597
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

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