3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C21H15F3N4O3 — CID 53322237

IUPAC3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCOc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C21H15F3N4O3/c1-2-31-20-25-10-15-14-7-6-11(19(29)30)8-16(14)27-18(17(15)28-20)26-13-5-3-4-12(9-13)21(22,23)24/h3-10H,2H2,1H3,(H,26,27)(H,29,30)
InChIKeyWCYPOVNIQMKPMM-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.04
Rot. Bonds5

About 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53322237) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53322237
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCOc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C21H15F3N4O3/c1-2-31-20-25-10-15-14-7-6-11(19(29)30)8-16(14)27-18(17(15)28-20)26-13-5-3-4-12(9-13)21(22,23)24/h3-10H,2H2,1H3,(H,26,27)(H,29,30)
InChIKeyWCYPOVNIQMKPMM-UHFFFAOYSA-N
XLogP5.04
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-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 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53322237) is 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is CCOc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is WCYPOVNIQMKPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-2-31-20-25-10-15-14-7-6-11(19(29)30)8-16(14)27-18(17(15)28-20)26-13-5-3-4-12(9-13)21(22,23)24/h3-10H,2H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 428.37 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53322237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).