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Chemistry

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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

Selonabant
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 Weight 440.9 g/mol
Molecular Formula C22H24ClF3N2O2
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass440.1478402 g/mol
Monoisotopic Mass440.1478402 g/mol
Topological Polar Surface Area41.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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