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

C29H25F8NO5S — CID 118217619

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

1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 118217619) has the molecular formula C29H25F8NO5S and a molecular weight of 651.57 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]-2-methoxyethanone.

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]-2-methoxyethanone
• PubChem CID: 118217619
• Molecular Formula: C29H25F8NO5S
• Molecular Weight: 651.57 g/mol
• Exact Mass: 651.13
• 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]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H25F8NO5S/c1-42-17-25(39)38-15-14-26(18-38,44(40,41)21-6-3-2-4-7-21)19-10-12-20(13-11-19)27(28(32,33)34,29(35,36)37)43-16-22-23(30)8-5-9-24(22)31/h2-13H,14-18H2,1H3
• InChIKey: WOIQNRHOKYSMEY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-2-methoxyethanone?

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]-2-methoxyethanone (CID 118217619) is 1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]-2-methoxyethanone.

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]-2-methoxyethanone?

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]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?

The InChIKey is WOIQNRHOKYSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F8NO5S/c1-42-17-25(39)38-15-14-26(18-38,44(40,41)21-6-3-2-4-7-21)19-10-12-20(13-11-19)27(28(32,33)34,29(35,36)37)43-16-22-23(30)8-5-9-24(22)31/h2-13H,14-18H2,1H3.

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]-2-methoxyethanone?

1-[3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 651.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-methoxyethanone is sourced from PubChem (CID 118217619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).