4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C28H28F7NO5S — CID 118208086

About 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118208086) has the molecular formula C28H28F7NO5S and a molecular weight of 623.59 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118208086
• Molecular Formula: C28H28F7NO5S
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.16
• IUPAC Name: 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1
• InChI: InChI=1S/C28H28F7NO5S/c1-17-2-12-22(13-3-17)42(40,41)25(14-15-36(16-25)23(37)18-4-6-19(7-5-18)24(38)39)20-8-10-21(11-9-20)26(29,27(30,31)32)28(33,34)35/h2-3,8-13,18-19H,4-7,14-16H2,1H3,(H,38,39)/t18?,19?,25-/m0/s1
• InChIKey: PSNZDXCQJULFRM-BRVOVERQSA-N
• XLogP: 6.08
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118208086) is 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1.

What is the InChIKey of 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is PSNZDXCQJULFRM-BRVOVERQSA-N. The full InChI is InChI=1S/C28H28F7NO5S/c1-17-2-12-22(13-3-17)42(40,41)25(14-15-36(16-25)23(37)18-4-6-19(7-5-18)24(38)39)20-8-10-21(11-9-20)26(29,27(30,31)32)28(33,34)35/h2-3,8-13,18-19H,4-7,14-16H2,1H3,(H,38,39)/t18?,19?,25-/m0/s1.

What are the key properties of 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 623.59 g/mol, XLogP of 6.08, 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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).