tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate

C23H22Cl2FN3O3 — CID 25055678

IUPACtert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESCCc1nc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FN3O3/c1-5-18-27-20(28-21(30)16-11-6-13(24)12-17(16)25)19(22(31)32-23(2,3)4)29(18)15-9-7-14(26)8-10-15/h6-12H,5H2,1-4H3,(H,28,30)
InChIKeyQUZFFDRIVBWJID-UHFFFAOYSA-N
MW478.35 g/mol
LogP6.09
Rot. Bonds5

About tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate

tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate (PubChem CID 25055678) has the molecular formula C23H22Cl2FN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate
PubChem CID25055678
Molecular FormulaC23H22Cl2FN3O3
Molecular Weight478.35 g/mol
Exact Mass477.10
IUPAC Nametert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESCCc1nc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FN3O3/c1-5-18-27-20(28-21(30)16-11-6-13(24)12-17(16)25)19(22(31)32-23(2,3)4)29(18)15-9-7-14(26)8-10-15/h6-12H,5H2,1-4H3,(H,28,30)
InChIKeyQUZFFDRIVBWJID-UHFFFAOYSA-N
XLogP6.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate (CID 25055678) is tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate is CCc1nc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is QUZFFDRIVBWJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3/c1-5-18-27-20(28-21(30)16-11-6-13(24)12-17(16)25)19(22(31)32-23(2,3)4)29(18)15-9-7-14(26)8-10-15/h6-12H,5H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate?
tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 478.35 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-2-ethyl-3-(4-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 25055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).