N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C22H27F3IN5 — CID 111084722

About N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111084722) has the molecular formula C22H27F3IN5 and a molecular weight of 545.39 g/mol. Its IUPAC name is N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111084722
• Molecular Formula: C22H27F3IN5
• Molecular Weight: 545.39 g/mol
• Exact Mass: 545.13
• IUPAC Name: N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C22H26F3N5.HI/c23-17-1-3-18(4-2-17)28-9-11-29(12-10-28)22(26)27-14-16-7-8-30(15-16)19-5-6-20(24)21(25)13-19;/h1-6,13,16H,7-12,14-15H2,(H2,26,27);1H
• InChIKey: ARAQWDHEVDHYQS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 48.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	3.69
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 N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111084722) is N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ARAQWDHEVDHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5.HI/c23-17-1-3-18(4-2-17)28-9-11-29(12-10-28)22(26)27-14-16-7-8-30(15-16)19-5-6-20(24)21(25)13-19;/h1-6,13,16H,7-12,14-15H2,(H2,26,27);1H.

What are the key properties of N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111084722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).