trans-(2R),(5S)-5-methyl-2-(3-trifluoromethylbenzyl)-3-ketomorpholine

ID: ALA2270631

Chembl Id: CHEMBL2270631

PubChem CID: 10635963

Max Phase: Preclinical

Molecular Formula: C13H14F3NO2

Molecular Weight: 273.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CO[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1

Standard InChI:  InChI=1S/C13H14F3NO2/c1-8-7-19-11(12(18)17-8)6-9-3-2-4-10(5-9)13(14,15)16/h2-5,8,11H,6-7H2,1H3,(H,17,18)/t8-,11+/m0/s1

Standard InChI Key:  SPUSRMYNUNJQKE-GZMMTYOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270631

   (2R,5S)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]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: 273.25

Molecular Weight (Monoisotopic): 273.0977

AlogP: 2.15

#Rotatable Bonds: 2

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa:

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.03

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