tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate

C22H19F4N3O4 — CID 25015770

IUPACtert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2c(F)cc(F)cc2F)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19F4N3O4/c1-22(2,3)33-20(31)17-18(27-19(30)16-14(25)9-12(24)10-15(16)26)28-21(32-4)29(17)13-7-5-11(23)6-8-13/h5-10H,1-4H3,(H,27,30)
InChIKeyXYFOYGKLXXWHQP-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate

tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate (PubChem CID 25015770) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate
PubChem CID25015770
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Nametert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate
SMILESCOc1nc(NC(=O)c2c(F)cc(F)cc2F)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H19F4N3O4/c1-22(2,3)33-20(31)17-18(27-19(30)16-14(25)9-12(24)10-15(16)26)28-21(32-4)29(17)13-7-5-11(23)6-8-13/h5-10H,1-4H3,(H,27,30)
InChIKeyXYFOYGKLXXWHQP-UHFFFAOYSA-N
XLogP4.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate (CID 25015770) is tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate is COc1nc(NC(=O)c2c(F)cc(F)cc2F)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate?
The InChIKey is XYFOYGKLXXWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-22(2,3)33-20(31)17-18(27-19(30)16-14(25)9-12(24)10-15(16)26)28-21(32-4)29(17)13-7-5-11(23)6-8-13/h5-10H,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate?
tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-2-methoxy-5-[(2,4,6-trifluorobenzoyl)amino]imidazole-4-carboxylate is sourced from PubChem (CID 25015770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).