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

C21H20F6N2O5S — CID 71514058

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

[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71514058) has the molecular formula C21H20F6N2O5S and a molecular weight of 526.46 g/mol. Its IUPAC name is [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 71514058
• Molecular Formula: C21H20F6N2O5S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.10
• IUPAC Name: [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(C(=O)N2CC3CC3(c3cc(C(F)(F)F)on3)C2)c1
• InChI: InChI=1S/C21H20F6N2O5S/c1-3-35(31,32)13-4-5-15(33-11(2)20(22,23)24)14(6-13)18(30)29-9-12-8-19(12,10-29)16-7-17(34-28-16)21(25,26)27/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: QHPYNDMRDHBCNV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71514058) is [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

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

The canonical SMILES for [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(C(=O)N2CC3CC3(c3cc(C(F)(F)F)on3)C2)c1.

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

The InChIKey is QHPYNDMRDHBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O5S/c1-3-35(31,32)13-4-5-15(33-11(2)20(22,23)24)14(6-13)18(30)29-9-12-8-19(12,10-29)16-7-17(34-28-16)21(25,26)27/h4-7,11-12H,3,8-10H2,1-2H3.

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

[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71514058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).