1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

C28H37F3N2O4S — CID 159610622

About 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (PubChem CID 159610622) has the molecular formula C28H37F3N2O4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
• PubChem CID: 159610622
• Molecular Formula: C28H37F3N2O4S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
• SMILES: CC(C)(C)c1cc(C(=O)CC2CC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)nn1C1CCOCC1
• InChI: InChI=1S/C28H37F3N2O4S/c1-26(2,3)25-17-23(32-33(25)21-9-11-37-12-10-21)24(34)15-18-13-20(14-18)27(4,5)38(35,36)22-8-6-7-19(16-22)28(29,30)31/h6-8,16-18,20-21H,9-15H2,1-5H3
• InChIKey: MMQLFUXFLXNRRO-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The IUPAC name of 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (CID 159610622) is 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.

What is the SMILES notation for 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The canonical SMILES for 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is CC(C)(C)c1cc(C(=O)CC2CC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)nn1C1CCOCC1.

What is the InChIKey of 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

The InChIKey is MMQLFUXFLXNRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O4S/c1-26(2,3)25-17-23(32-33(25)21-9-11-37-12-10-21)24(34)15-18-13-20(14-18)27(4,5)38(35,36)22-8-6-7-19(16-22)28(29,30)31/h6-8,16-18,20-21H,9-15H2,1-5H3.

What are the key properties of 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?

1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone has a molecular weight of 554.68 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is sourced from PubChem (CID 159610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).