2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

C32H36F3N3O4Si — CID 123449779

IUPAC2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(C(F)(F)F)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O
InChIInChI=1S/C32H36F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-27(23-9-7-6-8-10-23)28(32(33,34)35)38(29)21-41-17-18-43(3,4)5/h6-16,19H,17-18,20-21H2,1-5H3,(H,39,40)
InChIKeyDXRURGOCPFIJMY-UHFFFAOYSA-N
MW611.74 g/mol
LogP8.10
Rot. Bonds12

About 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 123449779) has the molecular formula C32H36F3N3O4Si and a molecular weight of 611.74 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID123449779
Molecular FormulaC32H36F3N3O4Si
Molecular Weight611.74 g/mol
Exact Mass611.24
IUPAC Name2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(C(F)(F)F)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O
InChIInChI=1S/C32H36F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-27(23-9-7-6-8-10-23)28(32(33,34)35)38(29)21-41-17-18-43(3,4)5/h6-16,19H,17-18,20-21H2,1-5H3,(H,39,40)
InChIKeyDXRURGOCPFIJMY-UHFFFAOYSA-N
XLogP8.10
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 123449779) is 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(C(F)(F)F)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is DXRURGOCPFIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-27(23-9-7-6-8-10-23)28(32(33,34)35)38(29)21-41-17-18-43(3,4)5/h6-16,19H,17-18,20-21H2,1-5H3,(H,39,40).
What are the key properties of 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 611.74 g/mol, XLogP of 8.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-[4-phenyl-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 123449779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).