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

C50H58F6N6O7Si — CID 159807557

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

2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (PubChem CID 159807557) has the molecular formula C50H58F6N6O7Si and a molecular weight of 997.12 g/mol. Its IUPAC name is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
• PubChem CID: 159807557
• Molecular Formula: C50H58F6N6O7Si
• Molecular Weight: 997.12 g/mol
• Exact Mass: 996.40
• IUPAC Name: 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
• SMILES: CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)O.CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
• InChI: InChI=1S/C28H36F3N3O4Si.C22H22F3N3O3/c1-6-27(7-2,26(35)36)18-38-22-11-8-20(9-12-22)23-13-10-21(16-32-23)25-33-24(28(29,30)31)17-34(25)19-37-14-15-39(3,4)5;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/h8-13,16-17H,6-7,14-15,18-19H2,1-5H3,(H,35,36);5-12H,3-4,13H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: NKPBWGWVDAAUMG-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 174.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.12
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (CID 159807557) is 2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.

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

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

The InChIKey is NKPBWGWVDAAUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4Si.C22H22F3N3O3/c1-6-27(7-2,26(35)36)18-38-22-11-8-20(9-12-22)23-13-10-21(16-32-23)25-33-24(28(29,30)31)17-34(25)19-37-14-15-39(3,4)5;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/h8-13,16-17H,6-7,14-15,18-19H2,1-5H3,(H,35,36);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;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?

2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid has a molecular weight of 997.12 g/mol, XLogP of 12.64, 21 rotatable bonds, 3 hydrogen bond donors, and 10 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;2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid is sourced from PubChem (CID 159807557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).