Ezetimibe

C24H21F2NO3CAS 163222-33-1409.43 g/mol

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OHOFHONF
AlcoholAmideAryl halideLactamPhenol

Properties

Molecular formula
C24H21F2NO3
Molar mass
409.43 g/mol
Exact mass
409.1489 Da
Melting point
164–166 °C
logP
4.89Crippen estimate
Polar surface area
60.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
R, S, Sin SMILES atom order

Hazards

Warning
Environmental Hazard (GHS09)

Aggregated from 127 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
163222-33-1
SMILES
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey
OLNTVTPDXPETLC-XPWALMASSA-N
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

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Names and synonyms

11 names
  • 2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)-
  • 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, [3R-[3α(S*),4β]]-
  • (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone
  • Sch 58235
  • (-)-Sch 58235
  • Zetia
  • Ezetrol
  • Ezta
  • Ezedoc
  • 1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-hydroxyphenyl)azetidin-2-one
  • Ezentia

Work with Ezetimibe

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3S,4S)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinone1593543-07-7Diastereomer (3R,4R)-1-(4-Fluorophenyl)-3-((R)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one1593542-96-1Diastereomer

Similar compounds

(3R,4S)-1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one191330-56-069 % similar (3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one163222-32-067 % similar (3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one190595-65-446 % similar 4-Fluoro-4'-hydroxybenzophenone25913-05-737 % similar (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone189028-95-335 % similar 4-Fluoromandelic acid395-33-535 % similar Oxazolidin129-20-435 % similar 4-Fluorophenol371-41-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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