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

C25H20F3N3O5 — CID 25063604

IUPAC2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc4c(c3)OCO4)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(27)23(25-22(26)24,17-7-3-2-4-8-17)18-9-5-6-15(12-18)16-10-11-19-20(13-16)29-14-28-19;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H2,24,25);(H,6,7)
InChIKeyKIRMIZBCUCPWCT-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.75
Rot. Bonds3

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

2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 25063604) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID25063604
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc4c(c3)OCO4)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(27)23(25-22(26)24,17-7-3-2-4-8-17)18-9-5-6-15(12-18)16-10-11-19-20(13-16)29-14-28-19;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H2,24,25);(H,6,7)
InChIKeyKIRMIZBCUCPWCT-UHFFFAOYSA-N
XLogP3.75
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 25063604) is 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc4c(c3)OCO4)c2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KIRMIZBCUCPWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3.C2HF3O2/c1-26-21(27)23(25-22(26)24,17-7-3-2-4-8-17)18-9-5-6-15(12-18)16-10-11-19-20(13-16)29-14-28-19;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H2,24,25);(H,6,7).
What are the key properties of 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).