2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

C₅₁H₆₀F₆N₆O₇Si — CID 158119716

About 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (PubChem CID 158119716) has the molecular formula C₅₁H₆₀F₆N₆O₇Si and a molecular weight of 1011.15 g/mol. Its IUPAC name is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

Molecular Properties

• Compound Name: 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• PubChem CID: 158119716
• Molecular Formula: C₅₁H₆₀F₆N₆O₇Si
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1010.42
• IUPAC Name: 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• SMILES: CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC.CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
• InChI: InChI=1S/C29H38F3N3O4Si.C22H22F3N3O3/c1-7-28(8-2,27(36)37-3)19-39-23-12-9-21(10-13-23)24-14-11-22(17-33-24)26-34-25(29(30,31)32)18-35(26)20-38-15-16-40(4,5)6;1-3-21(4-2,20(29)30)13-31-16-8-5-14(6-9-16)17-10-7-15(11-26-17)19-27-12-18(28-19)22(23,24)25/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3;5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: FRLLIYBTYNDHNS-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 163.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.15
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The IUPAC name of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (CID 158119716) is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

What is the SMILES notation for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The canonical SMILES for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC.CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.

What is the InChIKey of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The InChIKey is FRLLIYBTYNDHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O4Si.C22H22F3N3O3/c1-7-28(8-2,27(36)37-3)19-39-23-12-9-21(10-13-23)24-14-11-22(17-33-24)26-34-25(29(30,31)32)18-35(26)20-38-15-16-40(4,5)6;1-3-21(4-2,20(29)30)13-31-16-8-5-14(6-9-16)17-10-7-15(11-26-17)19-27-12-18(28-19)22(23,24)25/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3;5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate has a molecular weight of 1011.15 g/mol, XLogP of 12.73, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is sourced from PubChem (CID 158119716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158119716 — identifiers, structure, computed properties (public domain)

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