1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

C34H29F8N3O6S — CID 118208143

About 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 118208143) has the molecular formula C34H29F8N3O6S and a molecular weight of 759.67 g/mol. Its IUPAC name is 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 118208143
• Molecular Formula: C34H29F8N3O6S
• Molecular Weight: 759.67 g/mol
• Exact Mass: 759.16
• IUPAC Name: 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
• SMILES: N#Cc1ccc(S(=O)(=O)C2(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)N3CCC(C(=O)O)CC3)C2)cc1
• InChI: InChI=1S/C34H29F8N3O6S/c35-27-2-1-3-28(36)26(27)19-51-32(33(37,38)39,34(40,41)42)24-8-6-23(7-9-24)31(52(49,50)25-10-4-21(18-43)5-11-25)14-17-45(20-31)30(48)44-15-12-22(13-16-44)29(46)47/h1-11,22H,12-17,19-20H2,(H,46,47)
• InChIKey: FFQKENLXBBYOKH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.67
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 118208143) is 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is N#Cc1ccc(S(=O)(=O)C2(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)N3CCC(C(=O)O)CC3)C2)cc1.

What is the InChIKey of 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is FFQKENLXBBYOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F8N3O6S/c35-27-2-1-3-28(36)26(27)19-51-32(33(37,38)39,34(40,41)42)24-8-6-23(7-9-24)31(52(49,50)25-10-4-21(18-43)5-11-25)14-17-45(20-31)30(48)44-15-12-22(13-16-44)29(46)47/h1-11,22H,12-17,19-20H2,(H,46,47).

What are the key properties of 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?

1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 759.67 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-cyanophenyl)sulfonyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118208143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).