1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid

C24H17F3N2O5S — CID 87928066

IUPAC1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C24H17F3N2O5S/c25-24(26,27)19-14-21(30)29(20-12-11-17(13-18(19)20)35(32,33)34)23(22(28)31,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,28,31)(H,32,33,34)
InChIKeyYECIZSDTNSEUCK-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.54
Rot. Bonds5

About 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid

1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (PubChem CID 87928066) has the molecular formula C24H17F3N2O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
PubChem CID87928066
Molecular FormulaC24H17F3N2O5S
Molecular Weight502.47 g/mol
Exact Mass502.08
IUPAC Name1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C24H17F3N2O5S/c25-24(26,27)19-14-21(30)29(20-12-11-17(13-18(19)20)35(32,33)34)23(22(28)31,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,28,31)(H,32,33,34)
InChIKeyYECIZSDTNSEUCK-UHFFFAOYSA-N
XLogP3.54
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The IUPAC name of 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid (CID 87928066) is 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid.
What is the SMILES notation for 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The canonical SMILES for 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is NC(=O)C(c1ccccc1)(c1ccccc1)n1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
The InChIKey is YECIZSDTNSEUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c25-24(26,27)19-14-21(30)29(20-12-11-17(13-18(19)20)35(32,33)34)23(22(28)31,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,28,31)(H,32,33,34).
What are the key properties of 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid?
1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid has a molecular weight of 502.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxo-1,1-diphenylethyl)-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 87928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).