N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine

C₂₄H₂₅ClF₂N₄ — CID 19030667

About N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine

N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine (PubChem CID 19030667) has the molecular formula C₂₄H₂₅ClF₂N₄ and a molecular weight of 442.94 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine
• PubChem CID: 19030667
• Molecular Formula: C₂₄H₂₅ClF₂N₄
• Molecular Weight: 442.94 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine
• SMILES: Fc1ccc(C(NCCN2CCN(c3cccc(Cl)n3)CC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H25ClF2N4/c25-22-2-1-3-23(29-22)31-16-14-30(15-17-31)13-12-28-24(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h1-11,24,28H,12-17H2
• InChIKey: JZONFHMPZMSZHA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.94
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine?

The IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine (CID 19030667) is N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine.

What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine?

The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine is Fc1ccc(C(NCCN2CCN(c3cccc(Cl)n3)CC2)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine?

The InChIKey is JZONFHMPZMSZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4/c25-22-2-1-3-23(29-22)31-16-14-30(15-17-31)13-12-28-24(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h1-11,24,28H,12-17H2.

What are the key properties of N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine?

N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine has a molecular weight of 442.94 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[bis(4-fluorophenyl)methyl]-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 19030667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19030667 — identifiers, structure, computed properties (public domain)

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