2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone

C22H26F3NO2 — CID 58381264

IUPAC2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H26F3NO2/c23-22(24,25)17-3-4-18(19(9-17)13-1-2-13)21(27)8-16-12-28-6-5-20(16)26-10-14-7-15(14)11-26/h3-4,9,13-16,20H,1-2,5-8,10-12H2/t14-,15+,16-,20-/m1/s1
InChIKeyXISHFUKUYNKPHT-UIVXKWKOSA-N
MW393.45 g/mol
LogP4.51
Rot. Bonds5

About 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone

2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58381264) has the molecular formula C22H26F3NO2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID58381264
Molecular FormulaC22H26F3NO2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H26F3NO2/c23-22(24,25)17-3-4-18(19(9-17)13-1-2-13)21(27)8-16-12-28-6-5-20(16)26-10-14-7-15(14)11-26/h3-4,9,13-16,20H,1-2,5-8,10-12H2/t14-,15+,16-,20-/m1/s1
InChIKeyXISHFUKUYNKPHT-UIVXKWKOSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (CID 58381264) is 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is O=C(C[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XISHFUKUYNKPHT-UIVXKWKOSA-N. The full InChI is InChI=1S/C22H26F3NO2/c23-22(24,25)17-3-4-18(19(9-17)13-1-2-13)21(27)8-16-12-28-6-5-20(16)26-10-14-7-15(14)11-26/h3-4,9,13-16,20H,1-2,5-8,10-12H2/t14-,15+,16-,20-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58381264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).