1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone

C35H33F9N2O5S — CID 118217658

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

1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone (PubChem CID 118217658) has the molecular formula C35H33F9N2O5S and a molecular weight of 764.71 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone
• PubChem CID: 118217658
• Molecular Formula: C35H33F9N2O5S
• Molecular Weight: 764.71 g/mol
• Exact Mass: 764.20
• IUPAC Name: 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C)(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/C35H33F9N2O5S/c1-22(47)45-17-14-31(2,15-18-45)30(48)46-19-16-32(21-46,52(49,50)26-12-10-25(36)11-13-26)23-6-8-24(9-7-23)33(34(39,40)41,35(42,43)44)51-20-27-28(37)4-3-5-29(27)38/h3-13H,14-21H2,1-2H3/t32-/m0/s1
• InChIKey: LOEKGZIWKVJYER-YTTGMZPUSA-N
• XLogP: 7.19
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.71
LogP ≤ 5	7.19
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-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone (CID 118217658) is 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone is CC(=O)N1CCC(C)(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 1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone?

The InChIKey is LOEKGZIWKVJYER-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33F9N2O5S/c1-22(47)45-17-14-31(2,15-18-45)30(48)46-19-16-32(21-46,52(49,50)26-12-10-25(36)11-13-26)23-6-8-24(9-7-23)33(34(39,40)41,35(42,43)44)51-20-27-28(37)4-3-5-29(27)38/h3-13H,14-21H2,1-2H3/t32-/m0/s1.

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

1-[4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone has a molecular weight of 764.71 g/mol, XLogP of 7.19, 8 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-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 118217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).