1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone

C34H32F9N3O6S — CID 118217755

About 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone

1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone (PubChem CID 118217755) has the molecular formula C34H32F9N3O6S and a molecular weight of 781.69 g/mol. Its IUPAC name is 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone
• PubChem CID: 118217755
• Molecular Formula: C34H32F9N3O6S
• Molecular Weight: 781.69 g/mol
• Exact Mass: 781.19
• IUPAC Name: 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(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)C[C@@H]1CO
• InChI: InChI=1S/C34H32F9N3O6S/c1-21(48)46-16-15-44(17-25(46)18-47)30(49)45-14-13-31(20-45,53(50,51)26-11-9-24(35)10-12-26)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)52-19-27-28(36)3-2-4-29(27)37/h2-12,25,47H,13-20H2,1H3/t25-,31+/m1/s1
• InChIKey: OCMDDSAOJVTCTP-NJHZRGNWSA-N
• XLogP: 5.66
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone (CID 118217755) is 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(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)C[C@@H]1CO.

What is the InChIKey of 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The InChIKey is OCMDDSAOJVTCTP-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H32F9N3O6S/c1-21(48)46-16-15-44(17-25(46)18-47)30(49)45-14-13-31(20-45,53(50,51)26-11-9-24(35)10-12-26)22-5-7-23(8-6-22)32(33(38,39)40,34(41,42)43)52-19-27-28(36)3-2-4-29(27)37/h2-12,25,47H,13-20H2,1H3/t25-,31+/m1/s1.

What are the key properties of 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone has a molecular weight of 781.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-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]-2-(hydroxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).