3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

C51H60F6N6O7Si — CID 158671586

About 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 158671586) has the molecular formula C51H60F6N6O7Si and a molecular weight of 1011.15 g/mol. Its IUPAC name is 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 158671586
• Molecular Formula: C51H60F6N6O7Si
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1010.42
• IUPAC Name: 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
• SMILES: CCc1cc(OCC(C)(C)C(=O)O)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1.CCc1cc(OCC(C)(C)C(=O)OC)ccc1-c1ccc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)cn1
• InChI: InChI=1S/C29H38F3N3O4Si.C22H22F3N3O3/c1-8-20-15-22(39-18-28(2,3)27(36)37-4)10-11-23(20)24-12-9-21(16-33-24)26-34-25(29(30,31)32)17-35(26)19-38-13-14-40(5,6)7;1-4-13-9-15(31-12-21(2,3)20(29)30)6-7-16(13)17-8-5-14(10-26-17)19-27-11-18(28-19)22(23,24)25/h9-12,15-17H,8,13-14,18-19H2,1-7H3;5-11H,4,12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: IEADFVBSFQYTMU-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 163.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.15
LogP ≤ 5	12.29
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 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

The IUPAC name of 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 158671586) is 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

What is the SMILES notation for 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

The canonical SMILES for 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is CCc1cc(OCC(C)(C)C(=O)O)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1.CCc1cc(OCC(C)(C)C(=O)OC)ccc1-c1ccc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)cn1.

What is the InChIKey of 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

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

What are the key properties of 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 1011.15 g/mol, XLogP of 12.29, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid;methyl 3-[3-ethyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 158671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).