[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate

C26H18F3N3O4 — CID 140539056

IUPAC[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2cccc(-c3cc4ccccc4o3)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N
InChIInChI=1S/C26H18F3N3O4/c1-32-22(33)25(31-24(32)30,18-10-3-5-12-20(18)36-23(34)26(27,28)29)17-9-6-8-15(13-17)21-14-16-7-2-4-11-19(16)35-21/h2-14H,1H3,(H2,30,31)
InChIKeyJDNILOYLMNUUBD-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.60
Rot. Bonds4

About [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate

[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140539056) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID140539056
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2cccc(-c3cc4ccccc4o3)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N
InChIInChI=1S/C26H18F3N3O4/c1-32-22(33)25(31-24(32)30,18-10-3-5-12-20(18)36-23(34)26(27,28)29)17-9-6-8-15(13-17)21-14-16-7-2-4-11-19(16)35-21/h2-14H,1H3,(H2,30,31)
InChIKeyJDNILOYLMNUUBD-UHFFFAOYSA-N
XLogP4.60
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 25063751
2-amino-5-(2-ethoxy-5-phenylphenyl)-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 175259689
3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzamide
CID 25063752
2-amino-5-[3-(2,3-dimethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155516817
2-amino-5-[3-[3-bromo-5-(trifluoromethoxy)phenyl]phenyl]-3-methyl-5-phenylimidazol-4-one
CID 59388140
2-amino-5-[3-(2-hydroxy-5-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 16750245
[2-amino-4-(1-benzofuran-2-yl)phenyl] acetate
CID 89335862
2-amino-5-(4-fluoro-3-phenylphenyl)-3-methyl-5-phenylimidazol-4-one
CID 163906937
2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 174572032
2-amino-5-[3-(1H-indol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25063755
2-amino-5-(4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 141128111
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
CID 91206356

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 140539056) is [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate is CN1C(=O)C(c2cccc(-c3cc4ccccc4o3)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N.
What is the InChIKey of [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is JDNILOYLMNUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c1-32-22(33)25(31-24(32)30,18-10-3-5-12-20(18)36-23(34)26(27,28)29)17-9-6-8-15(13-17)21-14-16-7-2-4-11-19(16)35-21/h2-14H,1H3,(H2,30,31).
What are the key properties of [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
[2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 493.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-[3-(1-benzofuran-2-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).