5-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-1,3-dihydro-benzoimidazol-2-one

ID: ALA181898

Chembl Id: CHEMBL181898

PubChem CID: 44393173

Max Phase: Preclinical

Molecular Formula: C20H21F3N4O

Molecular Weight: 390.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1

Standard InChI:  InChI=1S/C20H21F3N4O/c21-20(22,23)15-2-1-3-16(13-15)27-10-8-26(9-11-27)7-6-14-4-5-17-18(12-14)25-19(28)24-17/h1-5,12-13H,6-11H2,(H2,24,25,28)

Standard InChI Key:  RRVTXZNXVUUSMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA181898

   5-[2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-dihydrobenzimidazol-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.41

Molecular Weight (Monoisotopic): 390.1667

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 55.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: 8.17

CX LogP: 4.30

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.57

References

1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S..  (2004)  Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential.,  14  (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005]

Source

Source(1):

• Scientific Literature