1-(2,4-difluorophenethyl)-4-(4-fluorophenylsulfinyl)piperidine

ID: ALA5194563

PubChem CID: 75037480

Max Phase: Preclinical

Molecular Formula: C19H20F3NOS

Molecular Weight: 367.44

Names and Identifiers

Canonical SMILES:  [O-][S+](c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1

Standard InChI:  InChI=1S/C19H20F3NOS/c20-15-3-5-17(6-4-15)25(24)18-8-11-23(12-9-18)10-7-14-1-2-16(21)13-19(14)22/h1-6,13,18H,7-12H2

Standard InChI Key:  ZATDWZVFWZZXSN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2150    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9294    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.9115    0.0000 O   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
  3  8  1  0
  8  9  1  0
 10 11  1  0
 13 14  1  0
  9 10  1  0
  9 14  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 17 18  2  0
 22 17  1  0
 20 21  1  0
 21 22  2  0
 18 23  1  0
 20 24  1  0
  8 25  1  0
M  CHG  2   8   1  25  -1
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA5194563

   1-[2-(2,4-difluorophenyl)ethyl]-4-(4-(18F)fluoranylphenyl)sulfinylpiperidine

2. Parent:

   

   ALA5194563

   1-[2-(2,4-Difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfinylpiperidine

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: 367.44

Molecular Weight (Monoisotopic): 367.1218

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.19

CX LogP: 3.48

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.14

References

1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature