2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde

C25H21F3N2O4S — CID 59822719

About 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde

2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde (PubChem CID 59822719) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
• PubChem CID: 59822719
• Molecular Formula: C25H21F3N2O4S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
• SMILES: CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3cc(F)c(C=O)c(F)c3)CC2)c1
• InChI: InChI=1S/C25H21F3N2O4S/c1-35(33,34)19-6-7-20(16-2-4-17(26)5-3-16)21(14-19)25(32)30-10-8-29(9-11-30)18-12-23(27)22(15-31)24(28)13-18/h2-7,12-15H,8-11H2,1H3
• InChIKey: AAFYTJBPQMKOHV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?

The IUPAC name of 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde (CID 59822719) is 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde.

What is the SMILES notation for 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?

The canonical SMILES for 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3cc(F)c(C=O)c(F)c3)CC2)c1.

What is the InChIKey of 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?

The InChIKey is AAFYTJBPQMKOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-35(33,34)19-6-7-20(16-2-4-17(26)5-3-16)21(14-19)25(32)30-10-8-29(9-11-30)18-12-23(27)22(15-31)24(28)13-18/h2-7,12-15H,8-11H2,1H3.

What are the key properties of 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?

2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 502.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 59822719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).