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Ezetimibe Impurity 42

CAT: 1299-RM-E262042-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262042-02Size:25 mg
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CAS Number
1374250-08-4
Synonyms
(1S,4R) -1- (4-fluorophenyl) -4- ((S) - ((4-fluorophenyl) amino) (4-hydroxyphenyl) methyl) pentane-1,5-diol
Molecular Formula
C24H25F2NO3
Molecular Weight
413.46
Target Alternative Name
Ezetimibe
Product Name Synonym
(1S,4R) -1- (4-fluorophenyl) -4- ((S) - ((4-fluorophenyl) amino) (4-hydroxyphenyl) methyl) pentane-1,5-diol

Chemical Information

Ezetimibe Diol Impurity
CAS Number1374250-08-4
PubChem CID131873109
IUPAC Name(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
Molecular FormulaC24H25F2NO3
Molecular Weight413.5
XLogP5
Topological Polar Surface Area72.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity473
SMILES
C1=CC(=CC=C1[C@H]([C@@H](CC[C@@H](C2=CC=C(C=C2)F)O)CO)NC3=CC=C(C=C3)F)O
InChI
InChI=1S/C24H25F2NO3/c25-19-6-1-16(2-7-19)23(30)14-5-18(15-28)24(17-3-12-22(29)13-4-17)27-21-10-8-20(26)9-11-21/h1-4,6-13,18,23-24,27-30H,5,14-15H2/t18-,23-,24+/m0/s1
InChIKey
MGEXACDCGCPXOT-GKVQRAMASA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe Diol Impurity
CAS: 1374250-08-4
CID: 131873109
Formula: C24H25F2NO3
MW: 413.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.5
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass413.18024998
Monoisotopic Mass413.18024998
Topological Polar Surface Area72.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity473
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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