Tecarfarin

Synopsis, Chemistry

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Also known as: 867257-26-9, Ati-5923, 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)benzoate, Wn1479yt50, 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2h-chromen-3-yl)methyl]benzoate, Benzoic acid, 4-((4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)methyl)-, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl ester

Molecular Formula

C₂₁H₁₄F₆O₅

Molecular Weight

460.3 g/mol

InChI Key

QFLNTQDOVCLQKW-UHFFFAOYSA-N

FDA UNII

WN1479YT50

Tecarfarin has been used in trials studying the prevention of Thrombosis and Thromboembolism.

1 2D Structure

Tecarfarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

2.1.2 InChI

InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

2.1.3 InChI Key

QFLNTQDOVCLQKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O

2.2 Other Identifiers

2.2.1 UNII

WN1479YT50

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)methyl)benzoate

2. Ati 5923

3. Ati-5923

4. Ati5923

2.3.2 Depositor-Supplied Synonyms

1. 867257-26-9

2. Ati-5923

3. 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)benzoate

4. Wn1479yt50

5. 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2h-chromen-3-yl)methyl]benzoate

6. Benzoic Acid, 4-((4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)methyl)-, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl Ester

7. Tecarfarin [usan]

8. Tecarfarin [usan:inn]

9. Unii-wn1479yt50

10. Tecarfarin [inn]

11. Tecarfarin (usan/inn)

12. Tecarfarin [who-dd]

13. Schembl1647984

14. Chembl2105664

15. Ati5923

16. Dtxsid90235788

17. Ati 5923

18. Bcp31892

19. Db12823

20. Sb18978

21. (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

22. Hy-14854

23. Cs-0003597

24. D09676

25. Ati-5923; Ati 5923; Ati5923

26. 257h269

27. Q27292724

28. 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl4-((4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)benzoate

29. 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl 4-((4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)methyl)benzoate

30. 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl 4-((4-hydroxy-2-oxo-2h-chromen-3-yl)methyl)benzoate

31. Benzoic Acid, 4-[(4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)methyl]-, 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl?ester

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₄F₆O₅
Molecular Weight	460.3 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	460.07454252 g/mol
Monoisotopic Mass	460.07454252 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	750
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1