1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C19H18F3IN4O2 — CID 111599149

About 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599149) has the molecular formula C19H18F3IN4O2 and a molecular weight of 518.28 g/mol. Its IUPAC name is 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111599149
• Molecular Formula: C19H18F3IN4O2
• Molecular Weight: 518.28 g/mol
• Exact Mass: 518.04
• IUPAC Name: 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ncc(-c2ccccc2)o1
• InChI: InChI=1S/C19H17F3N4O2.HI/c20-19(21,22)28-15-8-6-13(7-9-15)10-25-18(23)26-12-17-24-11-16(27-17)14-4-2-1-3-5-14;/h1-9,11H,10,12H2,(H3,23,25,26);1H
• InChIKey: QEKUPGLAHHTUOJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.28
LogP ≤ 5	4.46
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 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599149) is 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ncc(-c2ccccc2)o1.

What is the InChIKey of 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is QEKUPGLAHHTUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2.HI/c20-19(21,22)28-15-8-6-13(7-9-15)10-25-18(23)26-12-17-24-11-16(27-17)14-4-2-1-3-5-14;/h1-9,11H,10,12H2,(H3,23,25,26);1H.

What are the key properties of 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).