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

C28H33F4N3O4Si — CID 67975323

IUPAC1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-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)c(F)c1
InChIInChI=1S/C28H33F4N3O4Si/c1-18-12-24(39-16-27(26(36)37)8-5-9-27)33-14-21(18)19-6-7-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,36,37)
InChIKeyQLWVAFVBMWWOTA-UHFFFAOYSA-N
MW579.67 g/mol
LogP7.02
Rot. Bonds11

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

1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 67975323) has the molecular formula C28H33F4N3O4Si and a molecular weight of 579.67 g/mol. Its IUPAC name is 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID67975323
Molecular FormulaC28H33F4N3O4Si
Molecular Weight579.67 g/mol
Exact Mass579.22
IUPAC Name1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-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)c(F)c1
InChIInChI=1S/C28H33F4N3O4Si/c1-18-12-24(39-16-27(26(36)37)8-5-9-27)33-14-21(18)19-6-7-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,36,37)
InChIKeyQLWVAFVBMWWOTA-UHFFFAOYSA-N
XLogP7.02
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 57.02
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 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 67975323) is 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-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)c(F)c1.
What is the InChIKey of 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is QLWVAFVBMWWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O4Si/c1-18-12-24(39-16-27(26(36)37)8-5-9-27)33-14-21(18)19-6-7-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(2,3)4/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,36,37).
What are the key properties of 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67975323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).