2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

C25H17F3N2O3 — CID 59710983

IUPAC2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C25H17F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,32,33)
InChIKeyAUUYCBQZZLOSPU-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.90
Rot. Bonds4

About 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (PubChem CID 59710983) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
PubChem CID59710983
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
SMILESCN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C25H17F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,32,33)
InChIKeyAUUYCBQZZLOSPU-UHFFFAOYSA-N
XLogP5.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The IUPAC name of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (CID 59710983) is 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is CN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2cc(C(=O)O)ccc2n1.
What is the InChIKey of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
The InChIKey is AUUYCBQZZLOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-30(22-13-9-16-14-17(24(32)33)8-12-21(16)29-22)23(31)20-5-3-2-4-19(20)15-6-10-18(11-7-15)25(26,27)28/h2-14H,1H3,(H,32,33).
What are the key properties of 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?
2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 59710983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).