N-(4-chlorobenzyl)-N-(4-methyl-6-(perfluoroethyl)-1,3,5-triazin-2-yl)formamide

ID: ALA2271293

Chembl Id: CHEMBL2271293

PubChem CID: 76323346

Max Phase: Preclinical

Molecular Formula: C14H10ClF5N4O

Molecular Weight: 380.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(N(C=O)Cc2ccc(Cl)cc2)nc(C(F)(F)C(F)(F)F)n1

Standard InChI:  InChI=1S/C14H10ClF5N4O/c1-8-21-11(13(16,17)14(18,19)20)23-12(22-8)24(7-25)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3

Standard InChI Key:  VWEAXEILQUAYJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271293

   N-[(4-chlorophenyl)methyl]-N-[4-methyl-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]formamide

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: 380.70

Molecular Weight (Monoisotopic): 380.0463

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.88

References

1. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K.  (2001)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives,  26  (3): [10.1584/jpestics.26.257]

Source

Source(1):

• Scientific Literature