N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H23F4IN4O2 — CID 111858024

About N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111858024) has the molecular formula C20H23F4IN4O2 and a molecular weight of 554.33 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111858024
• Molecular Formula: C20H23F4IN4O2
• Molecular Weight: 554.33 g/mol
• Exact Mass: 554.08
• IUPAC Name: N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccc(COCC(F)(F)F)cc1.I
• InChI: InChI=1S/C20H22F4N4O2.HI/c1-25-19(27-11-18(29)28-17-8-6-16(21)7-9-17)26-10-14-2-4-15(5-3-14)12-30-13-20(22,23)24;/h2-9H,10-13H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: UICXOQQLPUHDMQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.33
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111858024) is N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccc(COCC(F)(F)F)cc1.I.

What is the InChIKey of N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is UICXOQQLPUHDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2.HI/c1-25-19(27-11-18(29)28-17-8-6-16(21)7-9-17)26-10-14-2-4-15(5-3-14)12-30-13-20(22,23)24;/h2-9H,10-13H2,1H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 554.33 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111858024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).