N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C20H27F4IN4O2 — CID 111301462

About N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301462) has the molecular formula C20H27F4IN4O2 and a molecular weight of 558.36 g/mol. Its IUPAC name is N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111301462
• Molecular Formula: C20H27F4IN4O2
• Molecular Weight: 558.36 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C20H26F4N4O2.HI/c1-2-25-19(26-13-14-5-6-15(21)12-16(14)20(22,23)24)28-9-7-27(8-10-28)18(29)17-4-3-11-30-17;/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,25,26);1H
• InChIKey: SEAGNHXKCIHSOA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 57.17 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	558.36
LogP ≤ 5	3.25
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-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301462) is N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SEAGNHXKCIHSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N4O2.HI/c1-2-25-19(26-13-14-5-6-15(21)12-16(14)20(22,23)24)28-9-7-27(8-10-28)18(29)17-4-3-11-30-17;/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,25,26);1H.

What are the key properties of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).