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Ezetimibe Tetrahydropyran Impurity

CAT: 1596-AR-E11589-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E11589-01Size:10 Units
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CAS Number
1296129-15-1
Synonyms
(2R,3R,6S) -N,6-Bis (4-fluorophenyl) tetrahydro-2- (4-hydroxyphenyl) -2H-pyran-3-carboxamide; SCH59566; Ezetimibe Tetrahydropyran Impurity
Molecular Formula
C24H21F2NO3
Molecular Weight
409.43
API Name
Ezetimibe

Chemical Information

(2R,3R,6S)-N,6-Bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide
CAS Number1296129-15-1
PubChem CID71316708
IUPAC Name(2R,3R,6S)-N,6-bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide
Molecular FormulaC24H21F2NO3
Molecular Weight409.4
XLogP4.3
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity553
SMILES
C1C[C@H](O[C@H]([C@@H]1C(=O)NC2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22-14-13-21(23(30-22)16-3-11-20(28)12-4-16)24(29)27-19-9-7-18(26)8-10-19/h1-12,21-23,28H,13-14H2,(H,27,29)/t21-,22+,23+/m1/s1
InChIKey
IBDXWUJVRNPFPE-VJBWXMMDSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,6S)-N,6-Bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide
CAS: 1296129-15-1
CID: 71316708
Formula: C24H21F2NO3
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass409.14894986
Monoisotopic Mass409.14894986
Topological Polar Surface Area58.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity553
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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