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1-(1-phenyl-2-(2-(trifluoromethyl)phenyl)ethyl)piperazine ID: ALA210027
Chembl Id: CHEMBL210027
PubChem CID: 44414707
Max Phase: Preclinical
Molecular Formula: C19H21F3N2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: FC(F)(F)c1ccccc1CC(c1ccccc1)N1CCNCC1
Standard InChI: InChI=1S/C19H21F3N2/c20-19(21,22)17-9-5-4-8-16(17)14-18(15-6-2-1-3-7-15)24-12-10-23-11-13-24/h1-9,18,23H,10-14H2
Standard InChI Key: MQGLAASXHMCXDS-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 334.38Molecular Weight (Monoisotopic): 334.1657AlogP: 3.89#Rotatable Bonds: 4Polar Surface Area: 15.27Molecular Species: BASEHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.22CX LogP: 4.33CX LogD: 2.51Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.91Np Likeness Score: -1.02
References 1. Jonathan Fray M, Bish G, Brown AD, Fish PV, Stobie A, Wakenhut F, Whitlock GA.. (2006) N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor., 16 (16): [PMID:16750359 ] [10.1016/j.bmcl.2006.05.051 ]