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

C20H18F5N3O5S — CID 144520172

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

[1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 144520172) has the molecular formula C20H18F5N3O5S and a molecular weight of 507.44 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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]methanone
• PubChem CID: 144520172
• Molecular Formula: C20H18F5N3O5S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.09
• IUPAC Name: [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
• SMILES: CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CC3CC3(c3noc(C4CC4(F)F)n3)C2)c1
• InChI: InChI=1S/C20H18F5N3O5S/c1-34(30,31)11-2-3-14(32-9-20(23,24)25)12(4-11)16(29)28-7-10-5-18(10,8-28)17-26-15(33-27-17)13-6-19(13,21)22/h2-4,10,13H,5-9H2,1H3
• InChIKey: CATQYOVOBJSTSZ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	2.95
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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 144520172) is [1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]methanone is CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CC3CC3(c3noc(C4CC4(F)F)n3)C2)c1.

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-(2,2,2-trifluoroethoxy)phenyl]methanone?

The InChIKey is CATQYOVOBJSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O5S/c1-34(30,31)11-2-3-14(32-9-20(23,24)25)12(4-11)16(29)28-7-10-5-18(10,8-28)17-26-15(33-27-17)13-6-19(13,21)22/h2-4,10,13H,5-9H2,1H3.

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-(2,2,2-trifluoroethoxy)phenyl]methanone?

[1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 507.44 g/mol, XLogP of 2.95, 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-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 144520172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).