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

C29H38F3N3O4Si — CID 86698169

IUPACmethyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC
InChIInChI=1S/C29H38F3N3O4Si/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/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3
InChIKeyHVMQTDCWHWSOKL-UHFFFAOYSA-N
MW577.72 g/mol
LogP7.30
Rot. Bonds13

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

methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (PubChem CID 86698169) has the molecular formula C29H38F3N3O4Si and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
PubChem CID86698169
Molecular FormulaC29H38F3N3O4Si
Molecular Weight577.72 g/mol
Exact Mass577.26
IUPAC Namemethyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC
InChIInChI=1S/C29H38F3N3O4Si/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/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3
InChIKeyHVMQTDCWHWSOKL-UHFFFAOYSA-N
XLogP7.30
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (CID 86698169) is 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 methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?
The canonical SMILES for 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.
What is the InChIKey of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?
The InChIKey is HVMQTDCWHWSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O4Si/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/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3.
What are the key properties of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?
methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate has a molecular weight of 577.72 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is sourced from PubChem (CID 86698169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).