7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

C25H17F3N2O3 — CID 22620107

IUPAC7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)CF)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3/c26-14-25(27,28)18-8-5-15(6-9-18)20-3-1-2-4-21(20)23(31)30-19-10-7-16-11-17(24(32)33)13-29-22(16)12-19/h1-13H,14H2,(H,30,31)(H,32,33)
InChIKeyJNPJNGVZWLMDCA-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.91
Rot. Bonds6

About 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid

7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (PubChem CID 22620107) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
PubChem CID22620107
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)CF)cc3)ccc2c1
InChIInChI=1S/C25H17F3N2O3/c26-14-25(27,28)18-8-5-15(6-9-18)20-3-1-2-4-21(20)23(31)30-19-10-7-16-11-17(24(32)33)13-29-22(16)12-19/h1-13H,14H2,(H,30,31)(H,32,33)
InChIKeyJNPJNGVZWLMDCA-UHFFFAOYSA-N
XLogP5.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid 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 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid (CID 22620107) is 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is O=C(O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)CF)cc3)ccc2c1.
What is the InChIKey of 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
The InChIKey is JNPJNGVZWLMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c26-14-25(27,28)18-8-5-15(6-9-18)20-3-1-2-4-21(20)23(31)30-19-10-7-16-11-17(24(32)33)13-29-22(16)12-19/h1-13H,14H2,(H,30,31)(H,32,33).
What are the key properties of 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid?
7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(1,1,2-trifluoroethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 22620107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).