1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C27H33F3N4O4Si — CID 67975304

IUPAC1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C27H33F3N4O4Si/c1-18-12-23(38-16-26(25(35)36)8-5-9-26)32-14-20(18)19-6-7-21(31-13-19)24-33-22(27(28,29)30)15-34(24)17-37-10-11-39(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,35,36)
InChIKeyKGWFTWHOCXPYIQ-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.28
Rot. Bonds11

About 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 67975304) has the molecular formula C27H33F3N4O4Si and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID67975304
Molecular FormulaC27H33F3N4O4Si
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Name1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C27H33F3N4O4Si/c1-18-12-23(38-16-26(25(35)36)8-5-9-26)32-14-20(18)19-6-7-21(31-13-19)24-33-22(27(28,29)30)15-34(24)17-37-10-11-39(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,35,36)
InChIKeyKGWFTWHOCXPYIQ-UHFFFAOYSA-N
XLogP6.28
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 67975304) is 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)nc1.
What is the InChIKey of 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is KGWFTWHOCXPYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4Si/c1-18-12-23(38-16-26(25(35)36)8-5-9-26)32-14-20(18)19-6-7-21(31-13-19)24-33-22(27(28,29)30)15-34(24)17-37-10-11-39(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,35,36).
What are the key properties of 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67975304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).