1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C33H29F9N2O5S — CID 118217833

About 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118217833) has the molecular formula C33H29F9N2O5S and a molecular weight of 736.65 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 118217833
• Molecular Formula: C33H29F9N2O5S
• Molecular Weight: 736.65 g/mol
• Exact Mass: 736.17
• IUPAC Name: 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C33H29F9N2O5S/c1-20(45)43-16-13-21(14-17-43)29(46)44-18-15-30(19-44,50(47,48)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)49-28-26(35)3-2-4-27(28)36/h2-12,21H,13-19H2,1H3/t30-/m0/s1
• InChIKey: WBZCDMFXBCSEOU-PMERELPUSA-N
• XLogP: 6.66
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118217833) is 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is WBZCDMFXBCSEOU-PMERELPUSA-N. The full InChI is InChI=1S/C33H29F9N2O5S/c1-20(45)43-16-13-21(14-17-43)29(46)44-18-15-30(19-44,50(47,48)25-11-9-24(34)10-12-25)22-5-7-23(8-6-22)31(32(37,38)39,33(40,41)42)49-28-26(35)3-2-4-27(28)36/h2-12,21H,13-19H2,1H3/t30-/m0/s1.

What are the key properties of 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 736.65 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-[4-[2-(2,6-difluorophenoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).