1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine

C39H40BrF3N6 — CID 157255670

About 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine

1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine (PubChem CID 157255670) has the molecular formula C39H40BrF3N6 and a molecular weight of 729.69 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine
• PubChem CID: 157255670
• Molecular Formula: C39H40BrF3N6
• Molecular Weight: 729.69 g/mol
• Exact Mass: 728.24
• IUPAC Name: 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine
• SMILES: Brc1ccc(CN2CCNC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cn1
• InChI: InChI=1S/C23H22F3N3.C16H18BrN3/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-28-21)15-29-13-12-27-22(16-29)18-6-2-1-3-7-18;17-16-7-6-13(10-19-16)11-20-9-8-18-15(12-20)14-4-2-1-3-5-14/h1-11,14,22,27H,12-13,15-16H2;1-7,10,15,18H,8-9,11-12H2
• InChIKey: AWWCIDZXECCPLQ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.69
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine?

The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine (CID 157255670) is 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine.

What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine?

The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine is Brc1ccc(CN2CCNC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cn1.

What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine?

The InChIKey is AWWCIDZXECCPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3.C16H18BrN3/c24-23(25,26)20-9-5-4-8-19(20)21-11-10-17(14-28-21)15-29-13-12-27-22(16-29)18-6-2-1-3-7-18;17-16-7-6-13(10-19-16)11-20-9-8-18-15(12-20)14-4-2-1-3-5-14/h1-11,14,22,27H,12-13,15-16H2;1-7,10,15,18H,8-9,11-12H2.

What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine?

1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine has a molecular weight of 729.69 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-bromo-3-pyridinyl)methyl]-3-phenylpiperazine;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine is sourced from PubChem (CID 157255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).