ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate

C21H25F3N2O3 — CID 142503425

IUPACethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)C)n(Cc2ccc(C(C)=O)cc2C(F)(F)F)c1C
InChIInChI=1S/C21H25F3N2O3/c1-7-29-18(28)17-12(2)26(19(25-17)20(4,5)6)11-15-9-8-14(13(3)27)10-16(15)21(22,23)24/h8-10H,7,11H2,1-6H3
InChIKeyQZQBIPUNTGPSBR-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.94
Rot. Bonds5

About ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate

ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate (PubChem CID 142503425) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate
PubChem CID142503425
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Nameethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)C)n(Cc2ccc(C(C)=O)cc2C(F)(F)F)c1C
InChIInChI=1S/C21H25F3N2O3/c1-7-29-18(28)17-12(2)26(19(25-17)20(4,5)6)11-15-9-8-14(13(3)27)10-16(15)21(22,23)24/h8-10H,7,11H2,1-6H3
InChIKeyQZQBIPUNTGPSBR-UHFFFAOYSA-N
XLogP4.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-tert-butyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503583
2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
CID 172942219
ethyl 5-methyl-2-piperidin-1-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503474
ethyl 2-(cyclohexen-1-yl)-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503443
2-tert-butyl-1-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
CID 162610809
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
ethyl 6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carboxylate
CID 60505506
ethyl 3-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134684036
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
1-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 163987983
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate (CID 142503425) is ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C(C)(C)C)n(Cc2ccc(C(C)=O)cc2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate?
The InChIKey is QZQBIPUNTGPSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-7-29-18(28)17-12(2)26(19(25-17)20(4,5)6)11-15-9-8-14(13(3)27)10-16(15)21(22,23)24/h8-10H,7,11H2,1-6H3.
What are the key properties of ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate?
ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 142503425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).