2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C20H23F4IN4O — CID 111889954

About 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111889954) has the molecular formula C20H23F4IN4O and a molecular weight of 538.33 g/mol. Its IUPAC name is 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
• PubChem CID: 111889954
• Molecular Formula: C20H23F4IN4O
• Molecular Weight: 538.33 g/mol
• Exact Mass: 538.09
• IUPAC Name: 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NCCc1ccccc1)NCc1ccc(F)cc1C(F)(F)F.I
• InChI: InChI=1S/C20H22F4N4O.HI/c1-25-19(27-12-15-7-8-16(21)11-17(15)20(22,23)24)28-13-18(29)26-10-9-14-5-3-2-4-6-14;/h2-8,11H,9-10,12-13H2,1H3,(H,26,29)(H2,25,27,28);1H
• InChIKey: RFAVQCFAGOOMEN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 65.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.33
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111889954) is 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NCc1ccc(F)cc1C(F)(F)F.I.

What is the InChIKey of 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The InChIKey is RFAVQCFAGOOMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O.HI/c1-25-19(27-12-15-7-8-16(21)11-17(15)20(22,23)24)28-13-18(29)26-10-9-14-5-3-2-4-6-14;/h2-8,11H,9-10,12-13H2,1H3,(H,26,29)(H2,25,27,28);1H.

What are the key properties of 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 538.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111889954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).