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Ezetimibe Impurity 54

CAT: 1596-AR-E11032-05Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E11032-05Size:250 Units
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CAS Number
1185883-39-9
Synonyms
(S) -3- ((2R,5S) -2- ((S) - (4- (benzyloxy) phenyl) ((4-fluorophenyl) amino) methyl) -5- (4-fluorophenyl) -5-hydroxypentanoyl) -4-phenyloxazolidin-2-one
Molecular Formula
C40H36F2N2O5
Molecular Weight
662.73
API Name
Ezetimibe

Chemical Information

(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CAS Number1185883-39-9
PubChem CID44208100
IUPAC Name(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
Molecular FormulaC40H36F2N2O5
Molecular Weight662.7
XLogP8.2
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
C1[C@@H](N(C(=O)O1)C(=O)[C@H](CC[C@@H](C2=CC=C(C=C2)F)O)[C@@H](C3=CC=C(C=C3)OCC4=CC=CC=C4)NC5=CC=C(C=C5)F)C6=CC=CC=C6
InChI
InChI=1S/C40H36F2N2O5/c41-31-15-11-29(12-16-31)37(45)24-23-35(39(46)44-36(26-49-40(44)47)28-9-5-2-6-10-28)38(43-33-19-17-32(42)18-20-33)30-13-21-34(22-14-30)48-25-27-7-3-1-4-8-27/h1-22,35-38,43,45H,23-26H2/t35-,36-,37+,38-/m1/s1
InChIKey
OGVNPOQYICFENZ-UXWDSZNOSA-N
Chemical Structure
2D Structure
2D structure of (4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CAS: 1185883-39-9
CID: 44208100
Formula: C40H36F2N2O5
MW: 662.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.7
XLogP38.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass662.25922858
Monoisotopic Mass662.25922858
Topological Polar Surface Area88.1 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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