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

C26H22F3N3O5 — CID 25063873

IUPACmethyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21N3O3.C2HF3O2/c1-27-22(29)24(26-23(27)25,19-11-4-3-5-12-19)20-13-7-9-17(15-20)16-8-6-10-18(14-16)21(28)30-2;3-2(4,5)1(6)7/h3-15H,1-2H3,(H2,25,26);(H,6,7)
InChIKeyROIIGKMRHFHBGJ-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.80
Rot. Bonds4

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

methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 25063873) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID25063873
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Namemethyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21N3O3.C2HF3O2/c1-27-22(29)24(26-23(27)25,19-11-4-3-5-12-19)20-13-7-9-17(15-20)16-8-6-10-18(14-16)21(28)30-2;3-2(4,5)1(6)7/h3-15H,1-2H3,(H2,25,26);(H,6,7)
InChIKeyROIIGKMRHFHBGJ-UHFFFAOYSA-N
XLogP3.80
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid (CID 25063873) is methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is ROIIGKMRHFHBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3.C2HF3O2/c1-27-22(29)24(26-23(27)25,19-11-4-3-5-12-19)20-13-7-9-17(15-20)16-8-6-10-18(14-16)21(28)30-2;3-2(4,5)1(6)7/h3-15H,1-2H3,(H2,25,26);(H,6,7).
What are the key properties of methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 513.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).