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

C28H27F8NO5S — CID 118217851

About 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118217851) has the molecular formula C28H27F8NO5S and a molecular weight of 641.58 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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118217851
• Molecular Formula: C28H27F8NO5S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.15
• IUPAC Name: 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C28H27F8NO5S/c1-24(23(39)40)12-10-17(11-13-24)22(38)37-15-14-25(16-37,43(41,42)21-8-6-20(29)7-9-21)18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36/h2-9,17H,10-16H2,1H3,(H,39,40)/t17?,24?,25-/m0/s1
• InChIKey: GCIQMJRRIADVCD-RIIRKCAYSA-N
• XLogP: 6.30
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	6.30
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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (CID 118217851) is 4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclohexane-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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.

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]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is GCIQMJRRIADVCD-RIIRKCAYSA-N. The full InChI is InChI=1S/C28H27F8NO5S/c1-24(23(39)40)12-10-17(11-13-24)22(38)37-15-14-25(16-37,43(41,42)21-8-6-20(29)7-9-21)18-2-4-19(5-3-18)26(30,27(31,32)33)28(34,35)36/h2-9,17H,10-16H2,1H3,(H,39,40)/t17?,24?,25-/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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 641.58 g/mol, XLogP of 6.30, 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]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).