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

C28H35F4N3O4Si — CID 67973406

IUPACmethyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1
InChIInChI=1S/C28H35F4N3O4Si/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7/h8-9,12-15H,10-11,16-17H2,1-7H3
InChIKeyAJJQFIDHTLWDPA-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.97
Rot. Bonds11

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

methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 67973406) has the molecular formula C28H35F4N3O4Si and a molecular weight of 581.68 g/mol. Its IUPAC name is methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID67973406
Molecular FormulaC28H35F4N3O4Si
Molecular Weight581.68 g/mol
Exact Mass581.23
IUPAC Namemethyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1
InChIInChI=1S/C28H35F4N3O4Si/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7/h8-9,12-15H,10-11,16-17H2,1-7H3
InChIKeyAJJQFIDHTLWDPA-UHFFFAOYSA-N
XLogP6.97
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.97
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 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 67973406) is methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c2)cn1.
What is the InChIKey of methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is AJJQFIDHTLWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N3O4Si/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7/h8-9,12-15H,10-11,16-17H2,1-7H3.
What are the key properties of methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 581.68 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67973406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).