1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C25H39F3N2O4SSi — CID 139986541

About 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 139986541) has the molecular formula C25H39F3N2O4SSi and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 139986541
• Molecular Formula: C25H39F3N2O4SSi
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.24
• IUPAC Name: 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(CC3CCN(C(=O)C(F)(F)F)CC3)cc2)CC1
• InChI: InChI=1S/C25H39F3N2O4SSi/c1-24(2,3)36(4,5)34-21-12-16-30(17-13-21)35(32,33)22-8-6-19(7-9-22)18-20-10-14-29(15-11-20)23(31)25(26,27)28/h6-9,20-21H,10-18H2,1-5H3
• InChIKey: ZTHAJFTZHFMROW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 139986541) is 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(CC3CCN(C(=O)C(F)(F)F)CC3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is ZTHAJFTZHFMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N2O4SSi/c1-24(2,3)36(4,5)34-21-12-16-30(17-13-21)35(32,33)22-8-6-19(7-9-22)18-20-10-14-29(15-11-20)23(31)25(26,27)28/h6-9,20-21H,10-18H2,1-5H3.

What are the key properties of 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 548.74 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 139986541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).