[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C22H24F3N3O6S — CID 71250626

About [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 71250626) has the molecular formula C22H24F3N3O6S and a molecular weight of 515.51 g/mol. Its IUPAC name is [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• PubChem CID: 71250626
• Molecular Formula: C22H24F3N3O6S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.13
• IUPAC Name: [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• SMILES: C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C)COC3)n2)C1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O6S/c1-12(22(23,24)25)33-16-5-4-14(35(3,30)31)6-15(16)17(29)28-8-13-7-21(13,9-28)18-26-19(34-27-18)20(2)10-32-11-20/h4-6,12-13H,7-11H2,1-3H3/t12-,13?,21?/m0/s1
• InChIKey: KESQSRPESUTIJT-HMHBEAHTSA-N
• XLogP: 2.50
• TPSA: 111.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 71250626) is [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

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

The canonical SMILES for [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2noc(C3(C)COC3)n2)C1)C(F)(F)F.

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

The InChIKey is KESQSRPESUTIJT-HMHBEAHTSA-N. The full InChI is InChI=1S/C22H24F3N3O6S/c1-12(22(23,24)25)33-16-5-4-14(35(3,30)31)6-15(16)17(29)28-8-13-7-21(13,9-28)18-26-19(34-27-18)20(2)10-32-11-20/h4-6,12-13H,7-11H2,1-3H3/t12-,13?,21?/m0/s1.

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

[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 515.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 71250626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).