ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27413
CHEMBL27413
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19F3N2O

Additional synonyms for CHEMBL27413 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1CCN(C)c2cc3N(C)C(=O)C=C(c3cc12)C(F)(F)F
Standard InChI InChI=1S/C17H19F3N2O/c1-4-10-5-6-21(2)14-9-15-12(7-11(10)14) ...
Download InChI
Standard InChI Key FHGKNGNEOJWOJZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL27413

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
324.4 324.1449 3.89 1 25.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.73 3.7 3.69 2 23 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL27413. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FHGKNGNEOJWOJZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27413



BindingDB 50077094
Nikkaji J1.098.238C
PubChem 44276823

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FHGKNGNEOJWOJZ-UHFFFAOYSA-N spacer
spacer