4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H27FIN5O — CID 111036569

About 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111036569) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111036569
• Molecular Formula: C22H27FIN5O
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.12
• IUPAC Name: 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C22H26FN5O.HI/c23-18-5-9-19(10-6-18)26-12-14-27(15-13-26)22(24)25-16-17-3-7-20(8-4-17)28-11-1-2-21(28)29;/h3-10H,1-2,11-16H2,(H2,24,25);1H
• InChIKey: FTBPLPDFWBWANJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 65.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111036569) is 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is FTBPLPDFWBWANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c23-18-5-9-19(10-6-18)26-12-14-27(15-13-26)22(24)25-16-17-3-7-20(8-4-17)28-11-1-2-21(28)29;/h3-10H,1-2,11-16H2,(H2,24,25);1H.

What are the key properties of 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111036569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).