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

ID: ALA2271291

Chembl Id: CHEMBL2271291

Cas Number: 383177-51-3

PubChem CID: 76330595

Max Phase: Preclinical

Molecular Formula: C13H11ClF2N4O

Molecular Weight: 312.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H11ClF2N4O/c1-8-17-12(11(15)16)19-13(18-8)20(7-21)6-9-2-4-10(14)5-3-9/h2-5,7,11H,6H2,1H3

Standard InChI Key:  ZKCIRTFOYCOMQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271291

   N-[(4-Chlorophenyl)methyl]-N-[4-(difluoromethyl)-6-methyl-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: 312.71

Molecular Weight (Monoisotopic): 312.0589

AlogP: 2.93

#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: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.28

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