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

C19H18F3IN4O2 — CID 111599459

IUPAC1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C19H17F3N4O2.HI/c20-19(21,22)27-16-8-6-13(7-9-16)11-24-18(23)25-12-15-10-17(28-26-15)14-4-2-1-3-5-14;/h1-10H,11-12H2,(H3,23,24,25);1H
InChIKeyYDSGKZQDVZOSKZ-UHFFFAOYSA-N
MW518.28 g/mol
LogP4.46
Rot. Bonds6

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

1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599459) has the molecular formula C19H18F3IN4O2 and a molecular weight of 518.28 g/mol. Its IUPAC name is 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599459
Molecular FormulaC19H18F3IN4O2
Molecular Weight518.28 g/mol
Exact Mass518.04
IUPAC Name1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C19H17F3N4O2.HI/c20-19(21,22)27-16-8-6-13(7-9-16)11-24-18(23)25-12-15-10-17(28-26-15)14-4-2-1-3-5-14;/h1-10H,11-12H2,(H3,23,24,25);1H
InChIKeyYDSGKZQDVZOSKZ-UHFFFAOYSA-N
XLogP4.46
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111078091
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111183073
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111813942
1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111822653
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
CID 71694078
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597794
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599459) is 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YDSGKZQDVZOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2.HI/c20-19(21,22)27-16-8-6-13(7-9-16)11-24-18(23)25-12-15-10-17(28-26-15)14-4-2-1-3-5-14;/h1-10H,11-12H2,(H3,23,24,25);1H.
What are the key properties of 1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(5-phenyl-1,2-oxazol-3-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-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).