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

C22H20Cl2FN3O4 — CID 25055161

IUPACtert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20Cl2FN3O4/c1-22(2,3)32-20(30)17-18(26-19(29)15-10-5-12(23)11-16(15)24)27-21(31-4)28(17)14-8-6-13(25)7-9-14/h5-11H,1-4H3,(H,26,29)
InChIKeyUWCHNMPVIGWGIQ-UHFFFAOYSA-N
MW480.32 g/mol
LogP5.53
Rot. Bonds5

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

tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25055161) has the molecular formula C22H20Cl2FN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
PubChem CID25055161
Molecular FormulaC22H20Cl2FN3O4
Molecular Weight480.32 g/mol
Exact Mass479.08
IUPAC Nametert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20Cl2FN3O4/c1-22(2,3)32-20(30)17-18(26-19(29)15-10-5-12(23)11-16(15)24)27-21(31-4)28(17)14-8-6-13(25)7-9-14/h5-11H,1-4H3,(H,26,29)
InChIKeyUWCHNMPVIGWGIQ-UHFFFAOYSA-N
XLogP5.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25055161) is tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is COc1nc(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]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is UWCHNMPVIGWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O4/c1-22(2,3)32-20(30)17-18(26-19(29)15-10-5-12(23)11-16(15)24)27-21(31-4)28(17)14-8-6-13(25)7-9-14/h5-11H,1-4H3,(H,26,29).
What are the key properties of tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 480.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25055161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).