N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H33F3IN5O — CID 111995758

About N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111995758) has the molecular formula C19H33F3IN5O and a molecular weight of 531.41 g/mol. Its IUPAC name is N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111995758
• Molecular Formula: C19H33F3IN5O
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(CC(C)C)C1.I
• InChI: InChI=1S/C19H32F3N5O.HI/c1-5-23-17(27-10-6-15(13-27)12-14(2)3)25-8-7-18(28,19(20,21)22)16-24-9-11-26(16)4;/h9,11,14-15,28H,5-8,10,12-13H2,1-4H3,(H,23,25);1H
• InChIKey: UQJHFFUTMCUUMW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 65.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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 N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111995758) is N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCC(CC(C)C)C1.I.

What is the InChIKey of N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is UQJHFFUTMCUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5O.HI/c1-5-23-17(27-10-6-15(13-27)12-14(2)3)25-8-7-18(28,19(20,21)22)16-24-9-11-26(16)4;/h9,11,14-15,28H,5-8,10,12-13H2,1-4H3,(H,23,25);1H.

What are the key properties of N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).