2-(6-(2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy)-1H-benzo[d][1,2,3]triazol-1-yl)propanamide

ID: ALA2287030

Chembl Id: CHEMBL2287030

PubChem CID: 15280142

Max Phase: Preclinical

Molecular Formula: C16H11ClF4N4O2

Molecular Weight: 402.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(N)=O)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21

Standard InChI:  InChI=1S/C16H11ClF4N4O2/c1-7(15(22)26)25-13-6-9(2-3-12(13)23-24-25)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H2,22,26)

Standard InChI Key:  OECHUCAIFWMWTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287030

   2-[6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanamide

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: 402.74

Molecular Weight (Monoisotopic): 402.0507

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 83.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.60

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.61

References

1. Lamberth C.  (2010)  Amino acid chemistry in crop protection,  66  (36): [10.1016/j.tet.2010.06.008]

Source

Source(1):

• Scientific Literature