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

C21H20F5N3O5S — CID 71250465

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

[1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (PubChem CID 71250465) has the molecular formula C21H20F5N3O5S and a molecular weight of 521.46 g/mol. Its IUPAC name is [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.

Molecular Properties

• Compound Name: [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
• PubChem CID: 71250465
• Molecular Formula: C21H20F5N3O5S
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.10
• IUPAC Name: [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
• SMILES: CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3CC3(F)F)n2)C1)C(F)(F)F
• InChI: InChI=1S/C21H20F5N3O5S/c1-10(21(24,25)26)33-15-4-3-12(35(2,31)32)5-13(15)17(30)29-8-11-6-19(11,9-29)18-27-16(34-28-18)14-7-20(14,22)23/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: FAZHHWUKDLFULY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (CID 71250465) is [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.

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

The canonical SMILES for [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3CC3(F)F)n2)C1)C(F)(F)F.

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

The InChIKey is FAZHHWUKDLFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O5S/c1-10(21(24,25)26)33-15-4-3-12(35(2,31)32)5-13(15)17(30)29-8-11-6-19(11,9-29)18-27-16(34-28-18)14-7-20(14,22)23/h3-5,10-11,14H,6-9H2,1-2H3.

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

[1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone has a molecular weight of 521.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 71250465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).