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

C30H26F9NO4S — CID 118217625

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

1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 118217625) has the molecular formula C30H26F9NO4S and a molecular weight of 667.59 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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 118217625
• Molecular Formula: C30H26F9NO4S
• Molecular Weight: 667.59 g/mol
• Exact Mass: 667.14
• IUPAC Name: 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C30H26F9NO4S/c1-18(2)26(41)40-15-14-27(17-40,45(42,43)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)44-16-23-24(32)4-3-5-25(23)33/h3-13,18H,14-17H2,1-2H3
• InChIKey: ASNMYSKEUXVIBQ-UHFFFAOYSA-N
• XLogP: 7.20
• 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	667.59
LogP ≤ 5	7.20
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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 118217625) is 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is ASNMYSKEUXVIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F9NO4S/c1-18(2)26(41)40-15-14-27(17-40,45(42,43)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)44-16-23-24(32)4-3-5-25(23)33/h3-13,18H,14-17H2,1-2H3.

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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one?

1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 667.59 g/mol, XLogP of 7.20, 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)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118217625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).