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

C29H27F8NO5S — CID 118217858

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

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118217858) has the molecular formula C29H27F8NO5S and a molecular weight of 653.59 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 118217858
• Molecular Formula: C29H27F8NO5S
• Molecular Weight: 653.59 g/mol
• Exact Mass: 653.15
• IUPAC Name: 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-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)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
• InChI: InChI=1S/C29H27F8NO5S/c30-20-5-7-21(8-6-20)44(42,43)26(18-1-3-19(4-2-18)27(31,28(32,33)34)29(35,36)37)15-16-38(17-26)22(39)24-9-12-25(13-10-24,14-11-24)23(40)41/h1-8H,9-17H2,(H,40,41)/t24?,25?,26-/m0/s1
• InChIKey: BFUUZNNTBJZLDG-WNMGUVTHSA-N
• XLogP: 6.44
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118217858) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-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)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2.

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

The InChIKey is BFUUZNNTBJZLDG-WNMGUVTHSA-N. The full InChI is InChI=1S/C29H27F8NO5S/c30-20-5-7-21(8-6-20)44(42,43)26(18-1-3-19(4-2-18)27(31,28(32,33)34)29(35,36)37)15-16-38(17-26)22(39)24-9-12-25(13-10-24,14-11-24)23(40)41/h1-8H,9-17H2,(H,40,41)/t24?,25?,26-/m0/s1.

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

4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 653.59 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).