(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C20H20F3N3O5S — CID 71250491

About (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 71250491) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 71250491
• Molecular Formula: C20H20F3N3O5S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.11
• IUPAC Name: (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: CC1(C)Cc2cc(S(C)(=O)=O)cc(C(=O)N3CC4CC4(c4noc(C(F)(F)F)n4)C3)c2O1
• InChI: InChI=1S/C20H20F3N3O5S/c1-18(2)6-10-4-12(32(3,28)29)5-13(14(10)30-18)15(27)26-8-11-7-19(11,9-26)16-24-17(31-25-16)20(21,22)23/h4-5,11H,6-9H2,1-3H3
• InChIKey: LAQRXAMUIUFRRC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The IUPAC name of (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 71250491) is (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

What is the SMILES notation for (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The canonical SMILES for (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC1(C)Cc2cc(S(C)(=O)=O)cc(C(=O)N3CC4CC4(c4noc(C(F)(F)F)n4)C3)c2O1.

What is the InChIKey of (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

The InChIKey is LAQRXAMUIUFRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-18(2)6-10-4-12(32(3,28)29)5-13(14(10)30-18)15(27)26-8-11-7-19(11,9-26)16-24-17(31-25-16)20(21,22)23/h4-5,11H,6-9H2,1-3H3.

What are the key properties of (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?

(2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 471.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-5-methylsulfonyl-3H-1-benzofuran-7-yl)-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 71250491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).