rac-4-methyl-2-(3-(trifluoromethyl)phenyl)morpholin-3-one

ID: ALA2270630

Chembl Id: CHEMBL2270630

PubChem CID: 10634995

Max Phase: Preclinical

Molecular Formula: C12H12F3NO2

Molecular Weight: 259.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCOC(c2cccc(C(F)(F)F)c2)C1=O

Standard InChI:  InChI=1S/C12H12F3NO2/c1-16-5-6-18-10(11(16)17)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,10H,5-6H2,1H3

Standard InChI Key:  RWDYWMYZNIJSBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270630

   4-Methyl-2-[3-(trifluoromethyl)phenyl]morpholin-3-one

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: 259.23

Molecular Weight (Monoisotopic): 259.0820

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.92

References

1. Sandmann G, Mitchell G..  (2001)  In vitro inhibition studies of phytoene desaturase by bleaching ketomorpholine derivatives.,  49  (1): [PMID:11305250] [10.1021/jf0010432]

Source

Source(1):

• Scientific Literature