CAS 190595-65-4

Chemistry

Chemistry

Also known as: 190595-65-4, (3r,4s)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one, (3r,4s)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one, Ezetimibe ketone benzyl ether, (3r4s)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one, C31h25f2no3

Molecular Formula

C₃₁H₂₅F₂NO₃

Molecular Weight

497.5 g/mol

InChI Key

BVYNXBNCXPJQCW-PQHLKRTFSA-N

1 2D Structure

CAS 190595-65-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

2.1.2 InChI

InChI=1S/C31H25F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28,30H,18-20H2/t28-,30-/m1/s1

2.1.3 InChI Key

BVYNXBNCXPJQCW-PQHLKRTFSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3C(C(=O)N3C4=CC=C(C=C4)F)CCC(=O)C5=CC=C(C=C5)F

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)CCC(=O)C5=CC=C(C=C5)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 190595-65-4

2. (3r,4s)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one

3. (3r,4s)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

4. Ezetimibe Ketone Benzyl Ether

5. (3r4s)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one

6. C31h25f2no3

7. (3r,4s)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one

8. (3r,4s)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one; 2-azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-[4-(phenylmethoxy)phenyl]-, (3r,4s)-; -azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-[4-(phenylmethoxy)phenyl]-, (3r-trans)-; Ezetimibe Ketone Methyl Ether

9. Chembl177509

10. Schembl2044962

11. Dtxsid00443913

12. Bvynxbncxpjqcw-pqhlkrtfsa-n

13. Mfcd13185976

14. Akos015907695

15. Ac-8740

16. Am84654

17. Ds-18254

18. Db-327763

19. Cs-0140351

20. A813415

21. (3r,4s)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-benzyloxyphenyl)-2-azetidinone

22. (3r,4s)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-azetidin-2-one

23. 1-(4-fluorophenyl)-3(r)-(3-(4-fluorophenyl)-3-oxopropyl)-4(s)-(4-benzyloxyphenyl)-2-azetidinone

24. 4(s)-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-3(r)-[3-(4-fluorophenyl)-3-oxopropyl]-azetidine-2-one

25. 4-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxo-propyl]azetidin-2-one;(3r,4s)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one

26. 928045-10-7

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₅F₂NO₃
Molecular Weight	497.5 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.6
Heavy Atom Count	37
Formal Charge	0
Complexity	748
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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