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Chemistry

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Also known as: Opa-15406, 937782-05-3, Difamilast [usan], T3u32glj0f, N-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide, Benzamide, n-((2-(4-(difluoromethoxy)-3-(1-methylethoxy)phenyl)-4-oxazolyl)methyl)-2-ethoxy-

Molecular Formula

C₂₃H₂₄F₂N₂O₅

Molecular Weight

446.4 g/mol

InChI Key

VFBILHPIHUPBPZ-UHFFFAOYSA-N

FDA UNII

T3U32GLJ0F

Difamilast is under investigation in clinical trial NCT01702181 (A Safety Study to Evaluate the Use and Effectiveness of a Topical Ointment to Treat Adults With Atopic Dermatitis).

1 2D Structure

Difamilast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide

2.1.2 InChI

InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)

2.1.3 InChI Key

VFBILHPIHUPBPZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC(F)F)OC(C)C

2.2 Other Identifiers

2.2.1 UNII

T3U32GLJ0F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Opa-15406

2.3.2 Depositor-Supplied Synonyms

1. Opa-15406

2. 937782-05-3

3. Difamilast [usan]

4. T3u32glj0f

5. N-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide

6. Benzamide, N-((2-(4-(difluoromethoxy)-3-(1-methylethoxy)phenyl)-4-oxazolyl)methyl)-2-ethoxy-

7. Benzamide, N-[[2-[4-(difluoromethoxy)-3-(1-methylethoxy)phenyl]-4-oxazolyl]methyl]-2-ethoxy-

8. Mm36

9. Difamilast [inn]

10. Difamilast [jan]

11. Difamilast (jan/usan)

12. Unii-t3u32glj0f

13. Difamilast [who-dd]

14. Gtpl9776

15. Schembl4275421

16. Chembl3989968

17. Bdbm389126

18. Db14987

19. Usre46792, 352

20. Example 352 [wo2007058338]

21. Hy-109085

22. D11314

23. N-((2-(4-(difluoromethoxy)-3-isopropoxyphenyl)oxazol-4-yl)methyl)-2-ethoxybenzamide

24. N-[2-(4-difluoromethoxy-3-isopropoxyphenyl)oxazol-4-ylmethyl]-2-ethoxybenzamide

25. N-((2-(4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl)-1,3-oxazol-4-yl)methyl)-2-ethoxybenzamide

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄F₂N₂O₅
Molecular Weight	446.4 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	446.16532819 g/mol
Monoisotopic Mass	446.16532819 g/mol
Topological Polar Surface Area	82.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	583
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