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

C27H34F3N3O4Si — CID 67975229

IUPAC2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCc1cc(-c2ccc(OCC(C)(C)C(=O)O)cc2)ncc1-c1nc(C(F)(F)F)cn1COCC[Si](C)(C)C
InChIInChI=1S/C27H34F3N3O4Si/c1-18-13-22(19-7-9-20(10-8-19)37-16-26(2,3)25(34)35)31-14-21(18)24-32-23(27(28,29)30)15-33(24)17-36-11-12-38(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3,(H,34,35)
InChIKeyFLXFQZJUISNUQV-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.74
Rot. Bonds11

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

2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 67975229) has the molecular formula C27H34F3N3O4Si and a molecular weight of 549.67 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID67975229
Molecular FormulaC27H34F3N3O4Si
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Name2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCc1cc(-c2ccc(OCC(C)(C)C(=O)O)cc2)ncc1-c1nc(C(F)(F)F)cn1COCC[Si](C)(C)C
InChIInChI=1S/C27H34F3N3O4Si/c1-18-13-22(19-7-9-20(10-8-19)37-16-26(2,3)25(34)35)31-14-21(18)24-32-23(27(28,29)30)15-33(24)17-36-11-12-38(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3,(H,34,35)
InChIKeyFLXFQZJUISNUQV-UHFFFAOYSA-N
XLogP6.74
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.74
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-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 67975229) is 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is Cc1cc(-c2ccc(OCC(C)(C)C(=O)O)cc2)ncc1-c1nc(C(F)(F)F)cn1COCC[Si](C)(C)C.
What is the InChIKey of 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is FLXFQZJUISNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4Si/c1-18-13-22(19-7-9-20(10-8-19)37-16-26(2,3)25(34)35)31-14-21(18)24-32-23(27(28,29)30)15-33(24)17-36-11-12-38(4,5)6/h7-10,13-15H,11-12,16-17H2,1-6H3,(H,34,35).
What are the key properties of 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.74, 11 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-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 67975229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).