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

C25H32F3N5O4Si — CID 123766638

IUPAC2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(C(F)(F)F)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C25H32F3N5O4Si/c1-16-11-20(37-14-24(2,3)23(34)35)30-13-18(16)17-7-8-19(29-12-17)21-31-22(25(26,27)28)32-33(21)15-36-9-10-38(4,5)6/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,34,35)
InChIKeyRWWVJXLHTVYZME-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.53
Rot. Bonds11

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

2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 123766638) has the molecular formula C25H32F3N5O4Si and a molecular weight of 551.64 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-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-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID123766638
Molecular FormulaC25H32F3N5O4Si
Molecular Weight551.64 g/mol
Exact Mass551.22
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(C(F)(F)F)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C25H32F3N5O4Si/c1-16-11-20(37-14-24(2,3)23(34)35)30-13-18(16)17-7-8-19(29-12-17)21-31-22(25(26,27)28)32-33(21)15-36-9-10-38(4,5)6/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,34,35)
InChIKeyRWWVJXLHTVYZME-UHFFFAOYSA-N
XLogP5.53
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-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-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 123766638) is 2,2-dimethyl-3-[[4-methyl-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-[[4-methyl-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-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(C(F)(F)F)nn2COCC[Si](C)(C)C)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is RWWVJXLHTVYZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O4Si/c1-16-11-20(37-14-24(2,3)23(34)35)30-13-18(16)17-7-8-19(29-12-17)21-31-22(25(26,27)28)32-33(21)15-36-9-10-38(4,5)6/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,34,35).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-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 551.64 g/mol, XLogP of 5.53, 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-[[4-methyl-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 123766638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).