2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine

C28H27F5N4O3 — CID 146407423

About 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine

2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine (PubChem CID 146407423) has the molecular formula C28H27F5N4O3 and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
• PubChem CID: 146407423
• Molecular Formula: C28H27F5N4O3
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine
• SMILES: CCCCOC(C)n1cc(-c2ccc(OCc3ncc(C(F)(F)F)cc3F)cc2OC)nc1-c1ccc(F)nc1
• InChI: InChI=1S/C28H27F5N4O3/c1-4-5-10-39-17(2)37-15-23(36-27(37)18-6-9-26(30)35-13-18)21-8-7-20(12-25(21)38-3)40-16-24-22(29)11-19(14-34-24)28(31,32)33/h6-9,11-15,17H,4-5,10,16H2,1-3H3
• InChIKey: KINLPHMDRJLVOF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 71.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?

The IUPAC name of 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine (CID 146407423) is 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine is CCCCOC(C)n1cc(-c2ccc(OCc3ncc(C(F)(F)F)cc3F)cc2OC)nc1-c1ccc(F)nc1.

What is the InChIKey of 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?

The InChIKey is KINLPHMDRJLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O3/c1-4-5-10-39-17(2)37-15-23(36-27(37)18-6-9-26(30)35-13-18)21-8-7-20(12-25(21)38-3)40-16-24-22(29)11-19(14-34-24)28(31,32)33/h6-9,11-15,17H,4-5,10,16H2,1-3H3.

What are the key properties of 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine?

2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine has a molecular weight of 562.54 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-(1-butoxyethyl)-2-(6-fluoro-3-pyridinyl)imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-fluoro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 146407423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).