N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C₂₁H₂₄F₂N₂O₃S — CID 100652408

About N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100652408) has the molecular formula C₂₁H₂₄F₂N₂O₃S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 100652408
• Molecular Formula: C₂₁H₂₄F₂N₂O₃S
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.15
• IUPAC Name: N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
• SMILES: O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C21H24F2N2O3S/c22-18-5-3-16(4-6-18)2-1-13-24-21(26)17-11-14-25(15-12-17)29(27,28)20-9-7-19(23)8-10-20/h3-10,17H,1-2,11-15H2,(H,24,26)
• InChIKey: AJIAVLLGQRJAGM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 100652408) is N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?

The InChIKey is AJIAVLLGQRJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c22-18-5-3-16(4-6-18)2-1-13-24-21(26)17-11-14-25(15-12-17)29(27,28)20-9-7-19(23)8-10-20/h3-10,17H,1-2,11-15H2,(H,24,26).

What are the key properties of N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?

N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100652408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100652408 — identifiers, structure, computed properties (public domain)

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