[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C33H31F9N2O6S2 — CID 118217671

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

[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 118217671) has the molecular formula C33H31F9N2O6S2 and a molecular weight of 786.74 g/mol. Its IUPAC name is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
• PubChem CID: 118217671
• Molecular Formula: C33H31F9N2O6S2
• Molecular Weight: 786.74 g/mol
• Exact Mass: 786.15
• IUPAC Name: [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
• SMILES: CS(=O)(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C33H31F9N2O6S2/c1-51(46,47)44-16-13-21(14-17-44)29(45)43-18-15-30(20-43,52(48,49)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)50-19-26-27(35)3-2-4-28(26)36/h2-12,21H,13-20H2,1H3/t30-/m0/s1
• InChIKey: PYTHKUHXIRQPET-PMERELPUSA-N
• XLogP: 6.21
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 118217671) is [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

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

The canonical SMILES for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?

The InChIKey is PYTHKUHXIRQPET-PMERELPUSA-N. The full InChI is InChI=1S/C33H31F9N2O6S2/c1-51(46,47)44-16-13-21(14-17-44)29(45)43-18-15-30(20-43,52(48,49)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)50-19-26-27(35)3-2-4-28(26)36/h2-12,21H,13-20H2,1H3/t30-/m0/s1.

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

[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 786.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 118217671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).