N1-(4-(difluoromethoxy)-2-methylphenyl)-3-iodo-N2-isopropylphthalamide

ID: ALA2271344

Chembl Id: CHEMBL2271344

PubChem CID: 12097209

Max Phase: Preclinical

Molecular Formula: C19H19F2IN2O3

Molecular Weight: 488.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OC(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C

Standard InChI:  InChI=1S/C19H19F2IN2O3/c1-10(2)23-18(26)16-13(5-4-6-14(16)22)17(25)24-15-8-7-12(9-11(15)3)27-19(20)21/h4-10,19H,1-3H3,(H,23,26)(H,24,25)

Standard InChI Key:  HZSRROHCHQAAAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271344

   1-N-[4-(difluoromethoxy)-2-methylphenyl]-3-iodo-2-N-propan-2-ylbenzene-1,2-dicarboxamide

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: 488.27

Molecular Weight (Monoisotopic): 488.0408

AlogP: 4.59

#Rotatable Bonds: 6

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.78

CX Basic pKa:

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.84

References

1. Masaki T, Yasokawa N, Fujioka S, Motoba K, Tohnishi M, Hirooka T.  (2009)  Quantitative relationship between insecticidal activity and Ca2+ pump stimulation by flubendiamide and its related compounds,  34  (1): [10.1584/jpestics.G08-29]

Source

Source(1):

• Scientific Literature