1-(3-Bromo-5-(trifluoromethyl)phenyl)-3-(4-fluorophenyl)urea

ID: ALA5176244

PubChem CID: 168274570

Max Phase: Preclinical

Molecular Formula: C14H9BrF4N2O

Molecular Weight: 377.13

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H9BrF4N2O/c15-9-5-8(14(17,18)19)6-12(7-9)21-13(22)20-11-3-1-10(16)2-4-11/h1-7H,(H2,20,21,22)

Standard InChI Key:  YPLWGCLBHVERLS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.1696    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    0.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.7134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    1.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.5240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    1.3490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.5383    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 12  2  0
 16 11  1  0
  3 17  1  0
 15 18  1  0
 18 19  1  0
 18 21  1  0
 18 20  1  0
 13 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5176244

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.13

Molecular Weight (Monoisotopic): 375.9834

AlogP: 5.25

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.83

References

1. Wang C, Hu T, Lu J, Lv Y, Ge S, Hou Y, He H..  (2022)  Convenient Diaryl Ureas as Promising Anti-pseudo-allergic Agents.,  65  (15.0): [PMID:35876064] [10.1021/acs.jmedchem.2c00846]

Source

Source(1):

• Scientific Literature