4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid

C35H26F9NO6S — CID 118217688

About 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 118217688) has the molecular formula C35H26F9NO6S and a molecular weight of 759.64 g/mol. Its IUPAC name is 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 118217688
• Molecular Formula: C35H26F9NO6S
• Molecular Weight: 759.64 g/mol
• Exact Mass: 759.13
• IUPAC Name: 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C35H26F9NO6S/c36-25-12-14-26(15-13-25)52(49,50)32(16-17-45(20-32)30(46)18-21-4-6-22(7-5-21)31(47)48)23-8-10-24(11-9-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)2-1-3-29(27)38/h1-15H,16-20H2,(H,47,48)/t32-/m0/s1
• InChIKey: OHRXGPGNTBJJOL-YTTGMZPUSA-N
• XLogP: 7.48
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.64
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid (CID 118217688) is 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1.

What is the InChIKey of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is OHRXGPGNTBJJOL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H26F9NO6S/c36-25-12-14-26(15-13-25)52(49,50)32(16-17-45(20-32)30(46)18-21-4-6-22(7-5-21)31(47)48)23-8-10-24(11-9-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)2-1-3-29(27)38/h1-15H,16-20H2,(H,47,48)/t32-/m0/s1.

What are the key properties of 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 759.64 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 118217688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).