(L)-4-trifluoromethylphenylglycine

ID: ALA4101691

Cas Number: 144789-75-3

PubChem CID: 1476637

Product Number: T465102, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H8F3NO2

Molecular Weight: 219.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1

Standard InChI Key:  FANMQHUKZBBELZ-ZETCQYMHSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.5529   -7.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304   -8.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817   -7.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   -7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042   -6.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -7.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   -7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -7.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -8.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135   -7.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -7.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -7.1534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -8.4773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  3  1  1  1
  3  4  1  0
  1  5  2  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101691

   4-(Trifluoromethyl)-L-phenylglycine

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: 219.16

Molecular Weight (Monoisotopic): 219.0507

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.58

CX Basic pKa: 8.59

CX LogP: -0.60

CX LogD: -0.62

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.49

References

1.  (2014)  D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, 

Source

Source(1):

• Patent Bioactivity Data