tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

C23H24ClFN4O3 — CID 23633637

IUPACtert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-21(31)18-19(26-20(30)16-12-11-14(25)13-17(16)24)27-22(28(4)5)29(18)15-9-7-6-8-10-15/h6-13H,1-5H3,(H,26,30)
InChIKeyNRTGIVTTZPLKOZ-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 23633637) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
PubChem CID23633637
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Nametert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-21(31)18-19(26-20(30)16-12-11-14(25)13-17(16)24)27-22(28(4)5)29(18)15-9-7-6-8-10-15/h6-13H,1-5H3,(H,26,30)
InChIKeyNRTGIVTTZPLKOZ-UHFFFAOYSA-N
XLogP4.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 23633637) is tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is NRTGIVTTZPLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-23(2,3)32-21(31)18-19(26-20(30)16-12-11-14(25)13-17(16)24)27-22(28(4)5)29(18)15-9-7-6-8-10-15/h6-13H,1-5H3,(H,26,30).
What are the key properties of tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 23633637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).