4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C29H26F9NO5S — CID 118208170

About 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118208170) has the molecular formula C29H26F9NO5S and a molecular weight of 671.58 g/mol. Its IUPAC name is 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 118208170
• Molecular Formula: C29H26F9NO5S
• Molecular Weight: 671.58 g/mol
• Exact Mass: 671.14
• IUPAC Name: 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
• InChI: InChI=1S/C29H26F9NO5S/c30-18-2-4-19(5-3-18)45(43,44)26(17-1-6-20(21(31)15-17)27(32,28(33,34)35)29(36,37)38)13-14-39(16-26)22(40)24-7-10-25(11-8-24,12-9-24)23(41)42/h1-6,15H,7-14,16H2,(H,41,42)/t24?,25?,26-/m0/s1
• InChIKey: AJLOMLHFEUJYPV-WNMGUVTHSA-N
• XLogP: 6.58
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118208170) is 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2.

What is the InChIKey of 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is AJLOMLHFEUJYPV-WNMGUVTHSA-N. The full InChI is InChI=1S/C29H26F9NO5S/c30-18-2-4-19(5-3-18)45(43,44)26(17-1-6-20(21(31)15-17)27(32,28(33,34)35)29(36,37)38)13-14-39(16-26)22(40)24-7-10-25(11-8-24,12-9-24)23(41)42/h1-6,15H,7-14,16H2,(H,41,42)/t24?,25?,26-/m0/s1.

What are the key properties of 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 671.58 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).