3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C27H34F4N3O4Si+ — CID 123931911

About 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 123931911) has the molecular formula C27H34F4N3O4Si+ and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 123931911
• Molecular Formula: C27H34F4N3O4Si+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.22
• IUPAC Name: 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2[nH]c(C(F)(F)F)c[n+]2COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C27H33F4N3O4Si/c1-17-11-23(38-15-26(2,3)25(35)36)32-13-20(17)18-7-8-19(21(28)12-18)24-33-22(27(29,30)31)14-34(24)16-37-9-10-39(4,5)6/h7-8,11-14H,9-10,15-16H2,1-6H3,(H,35,36)/p+1
• InChIKey: OHWLFVONLZFVIX-UHFFFAOYSA-O
• XLogP: 6.30
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 123931911) is 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2[nH]c(C(F)(F)F)c[n+]2COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The InChIKey is OHWLFVONLZFVIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33F4N3O4Si/c1-17-11-23(38-15-26(2,3)25(35)36)32-13-20(17)18-7-8-19(21(28)12-18)24-33-22(27(29,30)31)14-34(24)16-37-9-10-39(4,5)6/h7-8,11-14H,9-10,15-16H2,1-6H3,(H,35,36)/p+1.

What are the key properties of 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 568.66 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123931911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).