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

C28H36F4N4O5Si — CID 123147871

IUPACmethyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1
InChIInChI=1S/C28H36F4N4O5Si/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyMEHIIYSMCGFVOS-UHFFFAOYSA-N
MW612.70 g/mol
LogP6.29
Rot. Bonds13

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

methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123147871) has the molecular formula C28H36F4N4O5Si and a molecular weight of 612.70 g/mol. Its IUPAC name is methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID123147871
Molecular FormulaC28H36F4N4O5Si
Molecular Weight612.70 g/mol
Exact Mass612.24
IUPAC Namemethyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1
InChIInChI=1S/C28H36F4N4O5Si/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyMEHIIYSMCGFVOS-UHFFFAOYSA-N
XLogP6.29
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-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-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123147871) is methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.
What is the InChIKey of methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is MEHIIYSMCGFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O5Si/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3.
What are the key properties of methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 612.70 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123147871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).