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Also known as: Aneb-001, Aneb 001, 1-azetidinecarboxamide, 3-((r)-(4-chlorophenyl)(2-(trifluoromethyl)phenyl)methoxy)-n-(1,1-dimethylethyl)-, 3-((r)-(4-chlorophenyl)(2-(trifluoromethyl)phenyl)methoxy)-n-(1,1-dimethylethyl)-1-azetidinecarboxamide, 791848-71-0, Unii-4rnu8c6xxw

Molecular Formula

C₂₂H₂₄ClF₃N₂O₂

Molecular Weight

440.9 g/mol

InChI Key

BNLYOVHLLDBOFZ-LJQANCHMSA-N

FDA UNII

4RNU8C6XXW

1 2D Structure

Selonabant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

2.1.2 InChI

InChI=1S/C22H24ClF3N2O2/c1-21(2,3)27-20(29)28-12-16(13-28)30-19(14-8-10-15(23)11-9-14)17-6-4-5-7-18(17)22(24,25)26/h4-11,16,19H,12-13H2,1-3H3,(H,27,29)/t19-/m1/s1

2.1.3 InChI Key

BNLYOVHLLDBOFZ-LJQANCHMSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC(=O)N1CC(C1)OC(C2=CC=C(C=C2)Cl)C3=CC=CC=C3C(F)(F)F

2.1.5 Isomeric SMILES

CC(C)(C)NC(=O)N1CC(C1)O[C@H](C2=CC=C(C=C2)Cl)C3=CC=CC=C3C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

4RNU8C6XXW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Aneb-001

2. Aneb 001

3. 1-azetidinecarboxamide, 3-((r)-(4-chlorophenyl)(2-(trifluoromethyl)phenyl)methoxy)-n-(1,1-dimethylethyl)-

4. 3-((r)-(4-chlorophenyl)(2-(trifluoromethyl)phenyl)methoxy)-n-(1,1-dimethylethyl)-1-azetidinecarboxamide

5. 791848-71-0

6. Unii-4rnu8c6xxw

7. Schembl4075847

8. Hy-148176

9. Cs-0614842

10. N-tert-butyl-3-[(r)-(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxamide

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₄ClF₃N₂O₂
Molecular Weight	440.9 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	440.1478402 g/mol
Monoisotopic Mass	440.1478402 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1