(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate

C25H18F3N3O4 — CID 87638345

IUPAC(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(C(=O)OC(=O)C(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C25H18F3N3O4/c1-31-21(33)24(30-23(31)29,18-10-3-2-4-11-18)19-12-6-8-16(14-19)15-7-5-9-17(13-15)20(32)35-22(34)25(26,27)28/h2-14H,1H3,(H2,29,30)
InChIKeyKGVREWQWFDPOSY-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.63
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate

(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate (PubChem CID 87638345) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate
PubChem CID87638345
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(C(=O)OC(=O)C(F)(F)F)c3)c2)N=C1N
InChIInChI=1S/C25H18F3N3O4/c1-31-21(33)24(30-23(31)29,18-10-3-2-4-11-18)19-12-6-8-16(14-19)15-7-5-9-17(13-15)20(32)35-22(34)25(26,27)28/h2-14H,1H3,(H2,29,30)
InChIKeyKGVREWQWFDPOSY-UHFFFAOYSA-N
XLogP3.63
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate (CID 87638345) is (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate is CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(C(=O)OC(=O)C(F)(F)F)c3)c2)N=C1N.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate?
The InChIKey is KGVREWQWFDPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c1-31-21(33)24(30-23(31)29,18-10-3-2-4-11-18)19-12-6-8-16(14-19)15-7-5-9-17(13-15)20(32)35-22(34)25(26,27)28/h2-14H,1H3,(H2,29,30).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate?
(2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate has a molecular weight of 481.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate is sourced from PubChem (CID 87638345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).