4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H26F3IN4O3 — CID 111167314

About 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111167314) has the molecular formula C21H26F3IN4O3 and a molecular weight of 566.36 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111167314
• Molecular Formula: C21H26F3IN4O3
• Molecular Weight: 566.36 g/mol
• Exact Mass: 566.10
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H25F3N4O3.HI/c1-25-20(28-10-8-27(9-11-28)19(29)18-3-2-12-31-18)26-13-16-4-6-17(7-5-16)14-30-15-21(22,23)24;/h2-7,12H,8-11,13-15H2,1H3,(H,25,26);1H
• InChIKey: HOQKJMIMKFYNPR-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.36
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111167314) is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is HOQKJMIMKFYNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3.HI/c1-25-20(28-10-8-27(9-11-28)19(29)18-3-2-12-31-18)26-13-16-4-6-17(7-5-16)14-30-15-21(22,23)24;/h2-7,12H,8-11,13-15H2,1H3,(H,25,26);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 566.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).