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

C29H39F3N4O4Si — CID 140765481

IUPACtert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3
InChIKeyAAZWDIDXCGXCOX-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.08
Rot. Bonds11

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

tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 140765481) has the molecular formula C29H39F3N4O4Si and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID140765481
Molecular FormulaC29H39F3N4O4Si
Molecular Weight592.74 g/mol
Exact Mass592.27
IUPAC Nametert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8/h9-14,17H,15-16,18-19H2,1-8H3
InChIKeyAAZWDIDXCGXCOX-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate (CID 140765481) is tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is AAZWDIDXCGXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O4Si/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)35-36(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-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate?
tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]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-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 140765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).