1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

C28H25F8NO6S — CID 123176059

About 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 123176059) has the molecular formula C28H25F8NO6S and a molecular weight of 655.56 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
• PubChem CID: 123176059
• Molecular Formula: C28H25F8NO6S
• Molecular Weight: 655.56 g/mol
• Exact Mass: 655.13
• IUPAC Name: 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
• SMILES: O=C(O)C12CCC(C(=O)N3CCC(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)OC2
• InChI: InChI=1S/C28H25F8NO6S/c29-19-5-7-20(8-6-19)44(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(15-25)21(38)24-11-9-23(10-12-24,16-43-24)22(39)40/h1-8H,9-16H2,(H,39,40)
• InChIKey: BVABKVKAEGWJRT-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?

The IUPAC name of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (CID 123176059) is 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?

The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12CCC(C(=O)N3CCC(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)OC2.

What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?

The InChIKey is BVABKVKAEGWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F8NO6S/c29-19-5-7-20(8-6-19)44(41,42)25(17-1-3-18(4-2-17)26(30,27(31,32)33)28(34,35)36)13-14-37(15-25)21(38)24-11-9-23(10-12-24,16-43-24)22(39)40/h1-8H,9-16H2,(H,39,40).

What are the key properties of 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?

1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 655.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 123176059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).