[1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone

C21H19F5N2O5S — CID 126698854

About [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone

[1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone (PubChem CID 126698854) has the molecular formula C21H19F5N2O5S and a molecular weight of 506.45 g/mol. Its IUPAC name is [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone.

Molecular Properties

• Compound Name: [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone
• PubChem CID: 126698854
• Molecular Formula: C21H19F5N2O5S
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.09
• IUPAC Name: [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone
• SMILES: C=C(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cc(C(C)(F)F)on2)C1)C(F)(F)F
• InChI: InChI=1S/C21H19F5N2O5S/c1-11(21(24,25)26)32-15-5-4-13(34(3,30)31)6-14(15)18(29)28-9-12-8-20(12,10-28)16-7-17(33-27-16)19(2,22)23/h4-7,12H,1,8-10H2,2-3H3
• InChIKey: KLVFVCMKCRCWAL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone?

The IUPAC name of [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone (CID 126698854) is [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone.

What is the SMILES notation for [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone?

The canonical SMILES for [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone is C=C(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cc(C(C)(F)F)on2)C1)C(F)(F)F.

What is the InChIKey of [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone?

The InChIKey is KLVFVCMKCRCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O5S/c1-11(21(24,25)26)32-15-5-4-13(34(3,30)31)6-14(15)18(29)28-9-12-8-20(12,10-28)16-7-17(33-27-16)19(2,22)23/h4-7,12H,1,8-10H2,2-3H3.

What are the key properties of [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone?

[1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone has a molecular weight of 506.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone is sourced from PubChem (CID 126698854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).