N-(4-methoxybenzyl)-N-methyl-3-(trifluoromethyl)benzamide

ID: ALA4579954

Chembl Id: CHEMBL4579954

PubChem CID: 94010762

Max Phase: Preclinical

Molecular Formula: C17H16F3NO2

Molecular Weight: 323.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(C)C(=O)c2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C17H16F3NO2/c1-21(11-12-6-8-15(23-2)9-7-12)16(22)13-4-3-5-14(10-13)17(18,19)20/h3-10H,11H2,1-2H3

Standard InChI Key:  CBWPWDYHIXFQCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4579954

   N-[(4-methoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.31

Molecular Weight (Monoisotopic): 323.1133

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.66

References

1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M..  (2019)  Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model.,  177  [PMID:31158744] [10.1016/j.ejmech.2019.05.026]

Source

Source(1):

• Scientific Literature