tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C29H39F3N4O4Si — CID 140765479

IUPACtert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3
InChIKeyQAMTVUPVJUGKFC-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.08
Rot. Bonds11

About tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 140765479) has the molecular formula C29H39F3N4O4Si and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID140765479
Molecular FormulaC29H39F3N4O4Si
Molecular Weight592.74 g/mol
Exact Mass592.27
IUPAC Nametert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3
InChIKeyQAMTVUPVJUGKFC-UHFFFAOYSA-N
XLogP7.08
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 140765479) is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is QAMTVUPVJUGKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 592.74 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 140765479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).