N-[(E)-2-Bromo-2-phenyl-1-(piperidine-1-carbonyl)-vinyl]-4-trifluoromethyl-benzamide

ID: ALA316313

Chembl Id: CHEMBL316313

PubChem CID: 3002804

Max Phase: Preclinical

Molecular Formula: C22H20BrF3N2O2

Molecular Weight: 481.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H20BrF3N2O2/c23-18(15-7-3-1-4-8-15)19(21(30)28-13-5-2-6-14-28)27-20(29)16-9-11-17(12-10-16)22(24,25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,27,29)/b19-18+

Standard InChI Key:  FTYHAOQMLYJMBV-VHEBQXMUSA-N

Alternative Forms

1. Parent:

   

   ALA316313

   N-[(E)-2-bromo-2-phenyl-1-(piperidine-1-carbonyl)vinyl]-4-(trifluoromethyl)benzamide

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: 481.31

Molecular Weight (Monoisotopic): 480.0660

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.89

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.06

References

1. Perni RB, Conway SC, Ladner SK, Zaifert K, Otto MJ, King RW..  (2000)  Phenylpropenamide derivatives as inhibitors of hepatitis B virus replication.,  10  (23): [PMID:11128652] [10.1016/s0960-894x(00)00544-8]

Source

Source(1):

• Scientific Literature