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

C25H18F3N3O5 — CID 140539043

IUPAC[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2cccc(-c3ccc4c(c3)OCO4)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N
InChIInChI=1S/C25H18F3N3O5/c1-31-21(32)24(30-23(31)29,17-7-2-3-8-18(17)36-22(33)25(26,27)28)16-6-4-5-14(11-16)15-9-10-19-20(12-15)35-13-34-19/h2-12H,13H2,1H3,(H2,29,30)
InChIKeyJTIWTDDMVTVYDG-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.58
Rot. Bonds4

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

[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140539043) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID140539043
Molecular FormulaC25H18F3N3O5
Molecular Weight497.43 g/mol
Exact Mass497.12
IUPAC Name[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C(c2cccc(-c3ccc4c(c3)OCO4)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N
InChIInChI=1S/C25H18F3N3O5/c1-31-21(32)24(30-23(31)29,17-7-2-3-8-18(17)36-22(33)25(26,27)28)16-6-4-5-14(11-16)15-9-10-19-20(12-15)35-13-34-19/h2-12H,13H2,1H3,(H2,29,30)
InChIKeyJTIWTDDMVTVYDG-UHFFFAOYSA-N
XLogP3.58
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 140539043) is [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate is CN1C(=O)C(c2cccc(-c3ccc4c(c3)OCO4)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N.
What is the InChIKey of [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is JTIWTDDMVTVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c1-31-21(32)24(30-23(31)29,17-7-2-3-8-18(17)36-22(33)25(26,27)28)16-6-4-5-14(11-16)15-9-10-19-20(12-15)35-13-34-19/h2-12H,13H2,1H3,(H2,29,30).
What are the key properties of [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate?
[2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 497.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-[3-(1,3-benzodioxol-5-yl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140539043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).