(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]piperidine-3-carboxylic acid

C33H29F9N2O6S — CID 118217726

About (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]piperidine-3-carboxylic acid

(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]piperidine-3-carboxylic acid (PubChem CID 118217726) has the molecular formula C33H29F9N2O6S and a molecular weight of 752.65 g/mol. Its IUPAC name is (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]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (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]piperidine-3-carboxylic acid
• PubChem CID: 118217726
• Molecular Formula: C33H29F9N2O6S
• Molecular Weight: 752.65 g/mol
• Exact Mass: 752.16
• IUPAC Name: (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]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN(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/c34-23-10-12-24(13-11-23)51(48,49)30(14-16-44(19-30)29(47)43-15-2-3-20(17-43)28(45)46)21-6-8-22(9-7-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)4-1-5-27(25)36/h1,4-13,20H,2-3,14-19H2,(H,45,46)/t20-,30+/m1/s1
• InChIKey: PLYNEFBIXJQCCJ-KEEVHDRGSA-N
• XLogP: 6.93
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• 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 (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]piperidine-3-carboxylic acid?

The IUPAC name of (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]piperidine-3-carboxylic acid (CID 118217726) is (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]piperidine-3-carboxylic acid.

What is the SMILES notation for (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]piperidine-3-carboxylic acid?

The canonical SMILES for (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]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(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 (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]piperidine-3-carboxylic acid?

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

What are the key properties of (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]piperidine-3-carboxylic acid?

(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]piperidine-3-carboxylic acid has a molecular weight of 752.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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]piperidine-3-carboxylic acid is sourced from PubChem (CID 118217726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).