1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C19H18F4IN5OS — CID 111617344

About 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617344) has the molecular formula C19H18F4IN5OS and a molecular weight of 567.35 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111617344
• Molecular Formula: C19H18F4IN5OS
• Molecular Weight: 567.35 g/mol
• Exact Mass: 567.02
• IUPAC Name: 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C19H17F4N5OS.HI/c1-24-18(27-10-17-28-15(11-30-17)19(21,22)23)26-9-12-6-7-25-16(8-12)29-14-4-2-13(20)3-5-14;/h2-8,11H,9-10H2,1H3,(H2,24,26,27);1H
• InChIKey: GIBAQVGITOWOMN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 71.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.35
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617344) is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is GIBAQVGITOWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5OS.HI/c1-24-18(27-10-17-28-15(11-30-17)19(21,22)23)26-9-12-6-7-25-16(8-12)29-14-4-2-13(20)3-5-14;/h2-8,11H,9-10H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 567.35 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).