2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

C24H21FN3O+ — CID 4682041

IUPAC2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C24H20FN3O/c1-27-22(19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-28(24(27)26)16-23(29)20-11-13-21(25)14-12-20/h2-15,26H,16H2,1H3/p+1
InChIKeyZTWCGCXTZVSZKO-UHFFFAOYSA-O
MW386.45 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 4682041) has the molecular formula C24H21FN3O+ and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID4682041
Molecular FormulaC24H21FN3O+
Molecular Weight386.45 g/mol
Exact Mass386.17
IUPAC Name2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C24H20FN3O/c1-27-22(19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-28(24(27)26)16-23(29)20-11-13-21(25)14-12-20/h2-15,26H,16H2,1H3/p+1
InChIKeyZTWCGCXTZVSZKO-UHFFFAOYSA-O
XLogP4.25
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (CID 4682041) is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is Cn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is ZTWCGCXTZVSZKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20FN3O/c1-27-22(19-9-7-18(8-10-19)17-5-3-2-4-6-17)15-28(24(27)26)16-23(29)20-11-13-21(25)14-12-20/h2-15,26H,16H2,1H3/p+1.
What are the key properties of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 386.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 4682041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).