2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

C24H30F3N5O4Si — CID 123323897

IUPAC2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O
InChIInChI=1S/C24H30F3N5O4Si/c1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34)
InChIKeyUGMRPZYZRGDGDZ-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.22
Rot. Bonds11

About 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 123323897) has the molecular formula C24H30F3N5O4Si and a molecular weight of 537.62 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID123323897
Molecular FormulaC24H30F3N5O4Si
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC Name2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O
InChIInChI=1S/C24H30F3N5O4Si/c1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34)
InChIKeyUGMRPZYZRGDGDZ-UHFFFAOYSA-N
XLogP5.22
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
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 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 123323897) is 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is UGMRPZYZRGDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4Si/c1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34).
What are the key properties of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 537.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 123323897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).