2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid

C24H33ClFN5O3 — CID 166325758

About 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid

2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid (PubChem CID 166325758) has the molecular formula C24H33ClFN5O3 and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid
• PubChem CID: 166325758
• Molecular Formula: C24H33ClFN5O3
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1cn(CCCCCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)nn1
• InChI: InChI=1S/C24H33ClFN5O3/c1-24(2,23(33)34)21-17-31(28-27-21)10-6-4-3-5-7-22(32)30-13-11-29(12-14-30)16-18-8-9-19(26)15-20(18)25/h8-9,15,17H,3-7,10-14,16H2,1-2H3,(H,33,34)
• InChIKey: UYYBOCCGFUARGW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid (CID 166325758) is 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cn(CCCCCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)nn1.

What is the InChIKey of 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid?

The InChIKey is UYYBOCCGFUARGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN5O3/c1-24(2,23(33)34)21-17-31(28-27-21)10-6-4-3-5-7-22(32)30-13-11-29(12-14-30)16-18-8-9-19(26)15-20(18)25/h8-9,15,17H,3-7,10-14,16H2,1-2H3,(H,33,34).

What are the key properties of 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid?

2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid has a molecular weight of 494.01 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166325758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).