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

C22H15ClF4N4O2 — CID 129304156

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

4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine (PubChem CID 129304156) has the molecular formula C22H15ClF4N4O2 and a molecular weight of 478.83 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine
• PubChem CID: 129304156
• Molecular Formula: C22H15ClF4N4O2
• Molecular Weight: 478.83 g/mol
• Exact Mass: 478.08
• IUPAC Name: 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine
• SMILES: COc1cc(OCc2ccncc2C(F)(F)F)ccc1-c1nc(-c2ccc(F)nc2)[nH]c1Cl
• InChI: InChI=1S/C22H15ClF4N4O2/c1-32-17-8-14(33-11-13-6-7-28-10-16(13)22(25,26)27)3-4-15(17)19-20(23)31-21(30-19)12-2-5-18(24)29-9-12/h2-10H,11H2,1H3,(H,30,31)
• InChIKey: XMFOJTXZDJGNKH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.83
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine (CID 129304156) is 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine.

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

The canonical SMILES for 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine is COc1cc(OCc2ccncc2C(F)(F)F)ccc1-c1nc(-c2ccc(F)nc2)[nH]c1Cl.

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

The InChIKey is XMFOJTXZDJGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O2/c1-32-17-8-14(33-11-13-6-7-28-10-16(13)22(25,26)27)3-4-15(17)19-20(23)31-21(30-19)12-2-5-18(24)29-9-12/h2-10H,11H2,1H3,(H,30,31).

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

4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine has a molecular weight of 478.83 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).