methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

C27H34F3N3O4Si — CID 67975224

About methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 67975224) has the molecular formula C27H34F3N3O4Si and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
• PubChem CID: 67975224
• Molecular Formula: C27H34F3N3O4Si
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.23
• IUPAC Name: methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1
• InChI: InChI=1S/C27H34F3N3O4Si/c1-26(2,25(34)35-3)17-37-21-10-7-19(8-11-21)22-12-9-20(15-31-22)24-32-23(27(28,29)30)16-33(24)18-36-13-14-38(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3
• InChIKey: HGUYJMLTIIIZLY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The IUPAC name of methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 67975224) is methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

What is the SMILES notation for methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The canonical SMILES for methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1.

What is the InChIKey of methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The InChIKey is HGUYJMLTIIIZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4Si/c1-26(2,25(34)35-3)17-37-21-10-7-19(8-11-21)22-12-9-20(15-31-22)24-32-23(27(28,29)30)16-33(24)18-36-13-14-38(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3.

What are the key properties of methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 549.67 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 67975224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).