1,3-Bis(4-fluorophenyl)urea

ID: ALA5190669

Cas Number: 370-22-9

PubChem CID: 302982

Product Number: B152710, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H10F2N2O

Molecular Weight: 248.23

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C13H10F2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

Standard InChI Key:  VEURDHASKSZBOL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5762   -0.8282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  5  6  1  0
  2  7  1  0
  7  6  2  0
  5  8  1  0
  9  8  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  2  0
 15 16  1  0
 17 15  1  0
 18 17  2  0
 12 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190669

   1,3-Bis(4-fluorophenyl)urea

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: 248.23

Molecular Weight (Monoisotopic): 248.0761

AlogP: 3.61

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -1.38

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