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

C30H26F9NO5S — CID 118217633

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

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118217633) has the molecular formula C30H26F9NO5S and a molecular weight of 683.59 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 118217633
• Molecular Formula: C30H26F9NO5S
• Molecular Weight: 683.59 g/mol
• Exact Mass: 683.14
• IUPAC Name: 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CC(C)(O)C(=O)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C30H26F9NO5S/c1-26(2,42)25(41)40-15-14-27(17-40,46(43,44)21-12-10-20(31)11-13-21)18-6-8-19(9-7-18)28(29(34,35)36,30(37,38)39)45-16-22-23(32)4-3-5-24(22)33/h3-13,42H,14-17H2,1-2H3/t27-/m0/s1
• InChIKey: OYNHZXSXTMTGAB-MHZLTWQESA-N
• XLogP: 6.31
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 118217633) is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC[C@](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-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is OYNHZXSXTMTGAB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H26F9NO5S/c1-26(2,42)25(41)40-15-14-27(17-40,46(43,44)21-12-10-20(31)11-13-21)18-6-8-19(9-7-18)28(29(34,35)36,30(37,38)39)45-16-22-23(32)4-3-5-24(22)33/h3-13,42H,14-17H2,1-2H3/t27-/m0/s1.

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

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 683.59 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118217633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).