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

C33H29F9N2O6S — CID 118217716

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

2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid (PubChem CID 118217716) has the molecular formula C33H29F9N2O6S and a molecular weight of 752.65 g/mol. Its IUPAC name is 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 118217716
• Molecular Formula: C33H29F9N2O6S
• Molecular Weight: 752.65 g/mol
• Exact Mass: 752.16
• IUPAC Name: 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1CCN(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/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(13-15-44(19-30)29(47)43-14-12-20(17-43)16-28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t20-,30+/m1/s1
• InChIKey: HLABURDNCHFIPO-KEEVHDRGSA-N
• XLogP: 6.93
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid (CID 118217716) is 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN(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 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is HLABURDNCHFIPO-KEEVHDRGSA-N. The full InChI is InChI=1S/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(13-15-44(19-30)29(47)43-14-12-20(17-43)16-28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t20-,30+/m1/s1.

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

2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 752.65 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118217716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).