[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C20H18F6N2O5S — CID 71514293

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71514293) has the molecular formula C20H18F6N2O5S and a molecular weight of 512.43 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 71514293
• Molecular Formula: C20H18F6N2O5S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 512.08
• IUPAC Name: [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nocc2C(F)(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)33-15-4-3-12(34(2,30)31)5-13(15)17(29)28-7-11-6-18(11,9-28)16-14(8-32-27-16)20(24,25)26/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: XEEQIBWKZALRKD-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71514293) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2nocc2C(F)(F)F)C1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The InChIKey is XEEQIBWKZALRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)33-15-4-3-12(34(2,30)31)5-13(15)17(29)28-7-11-6-18(11,9-28)16-14(8-32-27-16)20(24,25)26/h3-5,8,10-11H,6-7,9H2,1-2H3.

What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 512.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71514293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).