N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C20H30F4IN5 — CID 111149259

About N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111149259) has the molecular formula C20H30F4IN5 and a molecular weight of 543.39 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111149259
• Molecular Formula: C20H30F4IN5
• Molecular Weight: 543.39 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C20H29F4N5.HI/c1-2-25-19(26-13-16-7-8-27(14-16)15-20(22,23)24)29-11-9-28(10-12-29)18-6-4-3-5-17(18)21;/h3-6,16H,2,7-15H2,1H3,(H,25,26);1H
• InChIKey: UYUZTYADKJYZNR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 34.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	3.42
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-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111149259) is N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCN(c2ccccc2F)CC1.I.

What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is UYUZTYADKJYZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F4N5.HI/c1-2-25-19(26-13-16-7-8-27(14-16)15-20(22,23)24)29-11-9-28(10-12-29)18-6-4-3-5-17(18)21;/h3-6,16H,2,7-15H2,1H3,(H,25,26);1H.

What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).