3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H34F3IN4O2 — CID 110056547

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110056547) has the molecular formula C21H34F3IN4O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 110056547
• Molecular Formula: C21H34F3IN4O2
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.17
• IUPAC Name: 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN(CC1CCN(/C(=N/CC2CCOC2)NCCc2ccco2)C1)CC(F)(F)F.I
• InChI: InChI=1S/C21H33F3N4O2.HI/c1-2-27(16-21(22,23)24)13-18-6-9-28(14-18)20(26-12-17-7-11-29-15-17)25-8-5-19-4-3-10-30-19;/h3-4,10,17-18H,2,5-9,11-16H2,1H3,(H,25,26);1H
• InChIKey: SEVBNTQTKOVAGZ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 53.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	3.63
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 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 110056547) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN(CC1CCN(/C(=N/CC2CCOC2)NCCc2ccco2)C1)CC(F)(F)F.I.

What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is SEVBNTQTKOVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2.HI/c1-2-27(16-21(22,23)24)13-18-6-9-28(14-18)20(26-12-17-7-11-29-15-17)25-8-5-19-4-3-10-30-19;/h3-4,10,17-18H,2,5-9,11-16H2,1H3,(H,25,26);1H.

What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 558.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110056547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).