2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid

C19H25F3N2O3Si — CID 142503556

IUPAC2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc([Si](C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H25F3N2O3Si/c1-11-15(16(25)26)23-17(18(2,3)4)24(11)10-12-8-7-9-13(28(5,6)27)14(12)19(20,21)22/h7-9,27H,10H2,1-6H3,(H,25,26)
InChIKeyHVBIUMHSTJKOAW-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.66
Rot. Bonds4

About 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid

2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 142503556) has the molecular formula C19H25F3N2O3Si and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
PubChem CID142503556
Molecular FormulaC19H25F3N2O3Si
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc([Si](C)(C)O)c1C(F)(F)F
InChIInChI=1S/C19H25F3N2O3Si/c1-11-15(16(25)26)23-17(18(2,3)4)24(11)10-12-8-7-9-13(28(5,6)27)14(12)19(20,21)22/h7-9,27H,10H2,1-6H3,(H,25,26)
InChIKeyHVBIUMHSTJKOAW-UHFFFAOYSA-N
XLogP3.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-methyl-1-[[3-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 142503604
2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
CID 142503483
ethyl 2-tert-butyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503583
ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate
CID 142503425
3-tert-butyl-7-methylimidazo[1,5-a]pyridine-1-carboxylic acid
CID 83840855
3-tert-butylimidazo[1,5-a]pyridine-1,6-dicarboxylic acid
CID 84742707
ethyl 5-methyl-2-piperidin-1-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503474
3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 63385440
2-bromo-5-methyl-1-[(4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 142503494
2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
CID 162610809
3-(naphthalen-1-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 118428141
2-tert-butyl-1-(naphthalen-1-ylmethyl)benzimidazole
CID 18811357

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid (CID 142503556) is 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc([Si](C)(C)O)c1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is HVBIUMHSTJKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3Si/c1-11-15(16(25)26)23-17(18(2,3)4)24(11)10-12-8-7-9-13(28(5,6)27)14(12)19(20,21)22/h7-9,27H,10H2,1-6H3,(H,25,26).
What are the key properties of 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[[3-[hydroxy(dimethyl)silyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 142503556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).