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Also known as: 272778-12-8, Ezetimibe impurity 9, (4s)-3-[(2r,5s)-2-[(s)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl(amino)]][4-[trimethylsilyl]-oxy]phenyl]methyl]-1-oxo-5-[(trimethylsily)-oxy]pentyl]-4-phenyl-(4s)-2-oxazolidinone, (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl, 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-, (4s)-
Molecular Formula
C39H46F2N2O5Si2
Molecular Weight
717.0  g/mol
InChI Key
XXMINDVVBVJXLN-GOFGAPPUSA-N

CAS 272778-12-8
1 2D Structure

CAS 272778-12-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-3-[(2R,5S)-2-[(S)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
2.1.2 InChI
InChI=1S/C39H46F2N2O5Si2/c1-49(2,3)47-33-22-14-29(15-23-33)37(42-32-20-18-31(41)19-21-32)34(24-25-36(48-50(4,5)6)28-12-16-30(40)17-13-28)38(44)43-35(26-46-39(43)45)27-10-8-7-9-11-27/h7-23,34-37,42H,24-26H2,1-6H3/t34-,35-,36+,37-/m1/s1
2.1.3 InChI Key
XXMINDVVBVJXLN-GOFGAPPUSA-N
2.1.4 Canonical SMILES
C[Si](C)(C)OC1=CC=C(C=C1)C(C(CCC(C2=CC=C(C=C2)F)O[Si](C)(C)C)C(=O)N3C(COC3=O)C4=CC=CC=C4)NC5=CC=C(C=C5)F
2.1.5 Isomeric SMILES
C[Si](C)(C)OC1=CC=C(C=C1)[C@H]([C@@H](CC[C@@H](C2=CC=C(C=C2)F)O[Si](C)(C)C)C(=O)N3[C@H](COC3=O)C4=CC=CC=C4)NC5=CC=C(C=C5)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 272778-12-8

2. Ezetimibe Impurity 9

3. (4s)-3-[(2r,5s)-2-[(s)-(4-fluoroanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

4. 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl(amino)]][4-[trimethylsilyl]-oxy]phenyl]methyl]-1-oxo-5-[(trimethylsily)-oxy]pentyl]-4-phenyl-(4s)-2-oxazolidinone

5. (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl

6. 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-, (4s)-

7. Schembl10045761

8. Amy19273

9. Mfcd08460200

10. Akos015896148

11. Zinc169745518

12. Ds-17844

13. Cs-0158135

14. I11556

15. 778o128

16. A818989

17. (4s)-3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino]-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxy-pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

18. (4s3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-2-oxazolidinone

19. (s)-3-((2r,5s)-5-(4-fluorophenyl)-2-((s)-((4-fluorophenyl)amino)(4-((trimethyl Silyl)oxy)phenyl)methyl)-5-((trimethyl Silyl)oxy)pentanoyl)-4-phenyloxazolidin-2-one

20. 2-oxazolidinone, 3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl

21. 2-oxazolidinone,3-[(2r,5s)-5-(4-fluorophenyl)-2-[(s)-[(4-fluorophenyl)amino][4-[(trimethylsilyl)oxy]phenyl]methyl]-1-oxo-5-[(trimethylsilyl)oxy]pentyl]-4-phenyl-,(4s)-

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 717.0 g/mol
Molecular Formula C39H46F2N2O5Si2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass716.29133197 g/mol
Monoisotopic Mass716.29133197 g/mol
Topological Polar Surface Area77.1 Ų
Heavy Atom Count50
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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