4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid

C31H32F7N3O5S — CID 134374635

About 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid

4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 134374635) has the molecular formula C31H32F7N3O5S and a molecular weight of 691.67 g/mol. Its IUPAC name is 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134374635
• Molecular Formula: C31H32F7N3O5S
• Molecular Weight: 691.67 g/mol
• Exact Mass: 691.20
• IUPAC Name: 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid
• SMILES: Cn1cc(-c2cccc(S(=O)(=O)C3(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)CCN(C(O)C4CCC(C(=O)O)CC4)C3)c2)cn1
• InChI: InChI=1S/C31H32F7N3O5S/c1-40-17-22(16-39-40)21-3-2-4-25(15-21)47(45,46)28(13-14-41(18-28)26(42)19-5-7-20(8-6-19)27(43)44)23-9-11-24(12-10-23)29(32,30(33,34)35)31(36,37)38/h2-4,9-12,15-17,19-20,26,42H,5-8,13-14,18H2,1H3,(H,43,44)
• InChIKey: OEBDNTFGOJCLPW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid (CID 134374635) is 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid is Cn1cc(-c2cccc(S(=O)(=O)C3(c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)CCN(C(O)C4CCC(C(=O)O)CC4)C3)c2)cn1.

What is the InChIKey of 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid?

The InChIKey is OEBDNTFGOJCLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F7N3O5S/c1-40-17-22(16-39-40)21-3-2-4-25(15-21)47(45,46)28(13-14-41(18-28)26(42)19-5-7-20(8-6-19)27(43)44)23-9-11-24(12-10-23)29(32,30(33,34)35)31(36,37)38/h2-4,9-12,15-17,19-20,26,42H,5-8,13-14,18H2,1H3,(H,43,44).

What are the key properties of 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid?

4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 691.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrolidin-1-yl]-hydroxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134374635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).