[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride

C23H19ClF3N3O4S — CID 16750243

IUPAC[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)c2)N=C1N.Cl
InChIInChI=1S/C23H18F3N3O4S.ClH/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)33-34(31,32)23(24,25)26;/h2-14H,1H3,(H2,27,28);1H
InChIKeyZEJALTKIZBEWBL-UHFFFAOYSA-N
MW525.94 g/mol
LogP4.03
Rot. Bonds5

About [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride

[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride (PubChem CID 16750243) has the molecular formula C23H19ClF3N3O4S and a molecular weight of 525.94 g/mol. Its IUPAC name is [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride
PubChem CID16750243
Molecular FormulaC23H19ClF3N3O4S
Molecular Weight525.94 g/mol
Exact Mass525.07
IUPAC Name[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)c2)N=C1N.Cl
InChIInChI=1S/C23H18F3N3O4S.ClH/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)33-34(31,32)23(24,25)26;/h2-14H,1H3,(H2,27,28);1H
InChIKeyZEJALTKIZBEWBL-UHFFFAOYSA-N
XLogP4.03
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride (CID 16750243) is [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride is CN1C(=O)C(c2ccccc2)(c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)c2)N=C1N.Cl.
What is the InChIKey of [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is ZEJALTKIZBEWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S.ClH/c1-29-20(30)22(28-21(29)27,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(14-16)33-34(31,32)23(24,25)26;/h2-14H,1H3,(H2,27,28);1H.
What are the key properties of [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride?
[3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 525.94 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]phenyl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 16750243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).