CAS 272778-12-8

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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

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 Formula	C₃₉H₄₆F₂N₂O₅Si₂
Molecular Weight	717.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	716.29133197 g/mol
Monoisotopic Mass	716.29133197 g/mol
Topological Polar Surface Area	77.1 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1