1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone

C28H23F8NO4S — CID 118217618

About 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone

1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 118217618) has the molecular formula C28H23F8NO4S and a molecular weight of 621.55 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 118217618
• Molecular Formula: C28H23F8NO4S
• Molecular Weight: 621.55 g/mol
• Exact Mass: 621.12
• IUPAC Name: 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C28H23F8NO4S/c1-18(38)37-15-14-25(17-37,42(39,40)21-6-3-2-4-7-21)19-10-12-20(13-11-19)26(27(31,32)33,28(34,35)36)41-16-22-23(29)8-5-9-24(22)30/h2-13H,14-17H2,1H3
• InChIKey: FRYQPJFSHDNEMK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone (CID 118217618) is 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone?

The InChIKey is FRYQPJFSHDNEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F8NO4S/c1-18(38)37-15-14-25(17-37,42(39,40)21-6-3-2-4-7-21)19-10-12-20(13-11-19)26(27(31,32)33,28(34,35)36)41-16-22-23(29)8-5-9-24(22)30/h2-13H,14-17H2,1H3.

What are the key properties of 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone?

1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 621.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118217618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).