4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one

C22H18F7NO2 — CID 171759255

About 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one

4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one (PubChem CID 171759255) has the molecular formula C22H18F7NO2 and a molecular weight of 461.38 g/mol. Its IUPAC name is 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one
• PubChem CID: 171759255
• Molecular Formula: C22H18F7NO2
• Molecular Weight: 461.38 g/mol
• Exact Mass: 461.12
• IUPAC Name: 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one
• SMILES: O=c1cc(C23CC(C(F)(F)C4(c5ccc(F)cc5F)CO4)(C2)C3)ccn1CCC(F)(F)F
• InChI: InChI=1S/C22H18F7NO2/c23-14-1-2-15(16(24)8-14)20(12-32-20)22(28,29)19-9-18(10-19,11-19)13-3-5-30(17(31)7-13)6-4-21(25,26)27/h1-3,5,7-8H,4,6,9-12H2
• InChIKey: NJHWCJHOQHQKKY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 34.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one?

The IUPAC name of 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one (CID 171759255) is 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one.

What is the SMILES notation for 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one?

The canonical SMILES for 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one is O=c1cc(C23CC(C(F)(F)C4(c5ccc(F)cc5F)CO4)(C2)C3)ccn1CCC(F)(F)F.

What is the InChIKey of 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one?

The InChIKey is NJHWCJHOQHQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7NO2/c23-14-1-2-15(16(24)8-14)20(12-32-20)22(28,29)19-9-18(10-19,11-19)13-3-5-30(17(31)7-13)6-4-21(25,26)27/h1-3,5,7-8H,4,6,9-12H2.

What are the key properties of 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one?

4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one has a molecular weight of 461.38 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-1-bicyclo[1.1.1]pentanyl]-1-(3,3,3-trifluoropropyl)pyridin-2-one is sourced from PubChem (CID 171759255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).