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

C32H27F9N2O5S — CID 162666743

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

1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (PubChem CID 162666743) has the molecular formula C32H27F9N2O5S and a molecular weight of 722.63 g/mol. Its IUPAC name is 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
• PubChem CID: 162666743
• Molecular Formula: C32H27F9N2O5S
• Molecular Weight: 722.63 g/mol
• Exact Mass: 722.15
• IUPAC Name: 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(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)C1
• InChI: InChI=1S/C32H27F9N2O5S/c1-19(44)43-15-20(16-43)28(45)42-14-13-29(18-42,49(46,47)24-11-9-23(33)10-12-24)21-5-7-22(8-6-21)30(31(36,37)38,32(39,40)41)48-17-25-26(34)3-2-4-27(25)35/h2-12,20H,13-18H2,1H3/t29-/m0/s1
• InChIKey: PEHYFVRCRZKMOD-LJAQVGFWSA-N
• XLogP: 6.02
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (CID 162666743) is 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(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)C1.

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

The InChIKey is PEHYFVRCRZKMOD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H27F9N2O5S/c1-19(44)43-15-20(16-43)28(45)42-14-13-29(18-42,49(46,47)24-11-9-23(33)10-12-24)21-5-7-22(8-6-21)30(31(36,37)38,32(39,40)41)48-17-25-26(34)3-2-4-27(25)35/h2-12,20H,13-18H2,1H3/t29-/m0/s1.

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

1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 722.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 162666743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).