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

C22H21ClFN3O4 — CID 25054663

IUPACtert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O4/c1-22(2,3)31-20(29)17-18(25-19(28)13-5-7-14(23)8-6-13)26-21(30-4)27(17)16-11-9-15(24)10-12-16/h5-12H,1-4H3,(H,25,28)
InChIKeyYGESNYZMIBRUJR-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.88
Rot. Bonds5

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

tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25054663) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
PubChem CID25054663
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Nametert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O4/c1-22(2,3)31-20(29)17-18(25-19(28)13-5-7-14(23)8-6-13)26-21(30-4)27(17)16-11-9-15(24)10-12-16/h5-12H,1-4H3,(H,25,28)
InChIKeyYGESNYZMIBRUJR-UHFFFAOYSA-N
XLogP4.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25054663) is tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is COc1nc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is YGESNYZMIBRUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-22(2,3)31-20(29)17-18(25-19(28)13-5-7-14(23)8-6-13)26-21(30-4)27(17)16-11-9-15(24)10-12-16/h5-12H,1-4H3,(H,25,28).
What are the key properties of tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-chlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25054663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).