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

C25H31F3N4O4Si — CID 67973580

IUPAC2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cn1)C(=O)O
InChIInChI=1S/C25H31F3N4O4Si/c1-24(2,23(33)34)15-36-20-9-7-16(12-30-20)18-8-6-17(13-29-18)22-31-19(21(32-22)25(26,27)28)14-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyMKOLQCUGOPFBTG-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.90
Rot. Bonds11

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

2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 67973580) has the molecular formula C25H31F3N4O4Si and a molecular weight of 536.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID67973580
Molecular FormulaC25H31F3N4O4Si
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cn1)C(=O)O
InChIInChI=1S/C25H31F3N4O4Si/c1-24(2,23(33)34)15-36-20-9-7-16(12-30-20)18-8-6-17(13-29-18)22-31-19(21(32-22)25(26,27)28)14-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyMKOLQCUGOPFBTG-UHFFFAOYSA-N
XLogP5.90
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
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-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 67973580) is 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is MKOLQCUGOPFBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4Si/c1-24(2,23(33)34)15-36-20-9-7-16(12-30-20)18-8-6-17(13-29-18)22-31-19(21(32-22)25(26,27)28)14-35-10-11-37(3,4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 67973580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).