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

C28H28F7NO6S — CID 118217593

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

4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118217593) has the molecular formula C28H28F7NO6S and a molecular weight of 639.59 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118217593
• Molecular Formula: C28H28F7NO6S
• Molecular Weight: 639.59 g/mol
• Exact Mass: 639.15
• IUPAC Name: 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(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/C28H28F7NO6S/c1-42-21-10-12-22(13-11-21)43(40,41)25(14-15-36(16-25)23(37)17-2-4-18(5-3-17)24(38)39)19-6-8-20(9-7-19)26(29,27(30,31)32)28(33,34)35/h6-13,17-18H,2-5,14-16H2,1H3,(H,38,39)/t17?,18?,25-/m0/s1
• InChIKey: PHWSECSLTQRKEH-KRFIBBNCSA-N
• XLogP: 5.78
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 118217593) is 4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1ccc(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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is PHWSECSLTQRKEH-KRFIBBNCSA-N. The full InChI is InChI=1S/C28H28F7NO6S/c1-42-21-10-12-22(13-11-21)43(40,41)25(14-15-36(16-25)23(37)17-2-4-18(5-3-17)24(38)39)19-6-8-20(9-7-19)26(29,27(30,31)32)28(33,34)35/h6-13,17-18H,2-5,14-16H2,1H3,(H,38,39)/t17?,18?,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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[(3R)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 639.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118217593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).