1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one

C30H24F9NO4S — CID 118220881

About 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one

1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one (PubChem CID 118220881) has the molecular formula C30H24F9NO4S and a molecular weight of 665.57 g/mol. Its IUPAC name is 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one
• PubChem CID: 118220881
• Molecular Formula: C30H24F9NO4S
• Molecular Weight: 665.57 g/mol
• Exact Mass: 665.13
• IUPAC Name: 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C30H24F9NO4S/c31-20-10-12-22(13-11-20)45(42,43)27(15-21(16-27)40-14-2-5-26(40)41)18-6-8-19(9-7-18)28(29(34,35)36,30(37,38)39)44-17-23-24(32)3-1-4-25(23)33/h1,3-4,6-13,21H,2,5,14-17H2
• InChIKey: HICSUZCAHDPBOV-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one (CID 118220881) is 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one is O=C1CCCN1C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one?

The InChIKey is HICSUZCAHDPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F9NO4S/c31-20-10-12-22(13-11-20)45(42,43)27(15-21(16-27)40-14-2-5-26(40)41)18-6-8-19(9-7-18)28(29(34,35)36,30(37,38)39)44-17-23-24(32)3-1-4-25(23)33/h1,3-4,6-13,21H,2,5,14-17H2.

What are the key properties of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one?

1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one has a molecular weight of 665.57 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutyl]pyrrolidin-2-one is sourced from PubChem (CID 118220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).