CAS 209860-88-8

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Also known as: 209860-88-8, Tafluprost (free acid), Afp-172, Unii-wtv8epz396, Wtv8epz396, 5-heptenoic acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-

Molecular Formula

C₂₂H₂₈F₂O₅

Molecular Weight

410.5 g/mol

InChI Key

KIQXRQVVYTYYAZ-VKVYFNERSA-N

FDA UNII

WTV8EPZ396

1 2D Structure

CAS 209860-88-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

2.1.2 InChI

InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1

2.1.3 InChI Key

KIQXRQVVYTYYAZ-VKVYFNERSA-N

2.1.4 Canonical SMILES

C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)(F)F)CC=CCCCC(=O)O)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC=CC=C2)(F)F)C/C=C\CCCC(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

WTV8EPZ396

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (5z)-7-((1r,2r, 3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

2. 7-(2-(3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

3. Afp-172

2.3.2 Depositor-Supplied Synonyms

1. 209860-88-8

2. Tafluprost (free Acid)

3. Afp-172

4. Unii-wtv8epz396

5. Wtv8epz396

6. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-

7. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

8. 5-heptenoic Acid, 7-[(1r,2r,3r,5s)-2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5z)-

9. 9alpha,11alpha-dihydroxy-15,15-difluoro-16-phenoxy-17,18,19,20-tetranor-prosta-5z,13e-dien-1-oic Acid

10. Tafluprostacid

11. Taluprost Acid

12. Gtpl7452

13. Schembl5575658

14. Afp-175

15. Hms3649d22

16. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

17. Amy30133

18. Ex-a4658

19. Hy-b0601

20. Zinc34059866

21. Bt179039

22. Cs-0092969

23. E72629

24. Sr-01000946706

25. J-502621

26. Sr-01000946706-1

27. Q27088924

28. (5e)-7-{2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic Acid

29. (5z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

30. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

31. (z)-7-((1r,2r,3r,s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

32. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

33. 16-phenoxy-15-deoxy-15,15-difluoro-17,18,19,20-tetranor-prostaglandin F2 Inverted Exclamation Marka

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈F₂O₅
Molecular Weight	410.5 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	410.19048031 g/mol
Monoisotopic Mass	410.19048031 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	557
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1