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CHEMISTRY
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1 Drugs in Development

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Chemistry

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Also known as: Alpibectir [inn], Cc5wux826w, Unii-cc5wux826w, 2285440-39-1, 4,4,4-trifluoro-1-(3-(trifluoromethyl)-1-oxa-2,8-diazaspiro(4.5)dec-2-en-8-yl)-1-butanone, 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

Molecular Formula

C₁₂H₁₄F₆N₂O₂

Molecular Weight

332.24 g/mol

InChI Key

ZEAVKHMQTZBUND-UHFFFAOYSA-N

FDA UNII

CC5WUX826W

1 2D Structure

Alpibectir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4,4-trifluoro-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

2.1.2 InChI

InChI=1S/C12H14F6N2O2/c13-11(14,15)2-1-9(21)20-5-3-10(4-6-20)7-8(19-22-10)12(16,17)18/h1-7H2

2.1.3 InChI Key

ZEAVKHMQTZBUND-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC12CC(=NO2)C(F)(F)F)C(=O)CCC(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

CC5WUX826W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Alpibectir [inn]

2. Cc5wux826w

3. Unii-cc5wux826w

4. 2285440-39-1

5. 4,4,4-trifluoro-1-(3-(trifluoromethyl)-1-oxa-2,8-diazaspiro(4.5)dec-2-en-8-yl)-1-butanone

6. 4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

7. 1-butanone, 4,4,4-trifluoro-1-(3-(trifluoromethyl)-1-oxa-2,8-diazaspiro(4.5)dec-2-en-8-yl)-

8. 4,4,4-trifluoro-1-(3-(trifluoromethyl)-1-oxa-2,8- Diazaspiro(4.5)dec-2-en-8-yl)butan-1-one

9. 1-butanone, 4,4,4-trifluoro-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-

10. 4,4,4-trifluoro-1-[3-(trifluoromethyl)-1-oxa-2,8- Diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

11. 4,4,4-trifluoro-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-1-butanone

12. Bvl-gsk098

13. Chembl5095086

14. Schembl20743785

15. Gtpl12957

16. Zeavkhmqtzbund-uhfffaoysa-n

17. Hy-147241

18. Cs-0541910

19. 4,4,4-trifluoro-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

2.4 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄F₆N₂O₂
Molecular Weight	332.24 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.9
Heavy Atom Count	22
Formal Charge	0
Complexity	463
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