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Ezetimibe (Zetia) 1g

CAT: 0628-A10379-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0628-A10379-1000Size:1000 mg
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CAS Number
163222-33-1

Chemical Information

Ezetimibe

Ezetimibe is a beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has a role as an antimetabolite, an antilipemic drug and an anticholesteremic drug. It is a beta-lactam, an organofluorine compound and a member of azetidines.

CAS Number163222-33-1
PubChem CID150311
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Molecular FormulaC24H21F2NO3
Molecular Weight409.4
XLogP4
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity567
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
InChIKey
OLNTVTPDXPETLC-XPWALMASSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe
CAS: 163222-33-1
CID: 150311
Formula: C24H21F2NO3
MW: 409.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass409.14894986
Monoisotopic Mass409.14894986
Topological Polar Surface Area60.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity567
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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