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

C27H33F4N3O4Si — CID 67973296

IUPACmethyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1F
InChIInChI=1S/C27H33F4N3O4Si/c1-26(2,25(35)36-3)16-38-22-10-8-18(13-20(22)28)21-9-7-19(14-32-21)24-33-23(27(29,30)31)15-34(24)17-37-11-12-39(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3
InChIKeyNCXPFJCWPMZERW-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.66
Rot. Bonds11

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

methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 67973296) has the molecular formula C27H33F4N3O4Si and a molecular weight of 567.66 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID67973296
Molecular FormulaC27H33F4N3O4Si
Molecular Weight567.66 g/mol
Exact Mass567.22
IUPAC Namemethyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1F
InChIInChI=1S/C27H33F4N3O4Si/c1-26(2,25(35)36-3)16-38-22-10-8-18(13-20(22)28)21-9-7-19(14-32-21)24-33-23(27(29,30)31)15-34(24)17-37-11-12-39(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3
InChIKeyNCXPFJCWPMZERW-UHFFFAOYSA-N
XLogP6.66
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.66
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 67973296) is methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1F.
What is the InChIKey of methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is NCXPFJCWPMZERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O4Si/c1-26(2,25(35)36-3)16-38-22-10-8-18(13-20(22)28)21-9-7-19(14-32-21)24-33-23(27(29,30)31)15-34(24)17-37-11-12-39(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3.
What are the key properties of methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 567.66 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67973296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).