General Information of the Compound
Compound ID
CP0083599
Compound Name
1-(4-Fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-butan-1-one
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Synonyms
1-Butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-(3-(trifluoromethyl)phenyl)-1-piperidinyl)-
749-13-3
BRN 1556208
CHEMBL15023
Flumoperone
GPMXUUPHFNMNDH-UHFFFAOYSA-N
McN-JR-2498
NSC 170978
NSC170978
P 459
Psicoperidol
Psicoperidol-R
Psychoperidol
R-2498
R8869Q7R8I
SUN13834
Trifluperidol
Trifluperidol [USAN:INN:BAN]
Trifluperidolo
Trifluperidolo [DCIT]
Trifluperidolo [Italian]
Trifluperidolum [INN-Latin]
Triperidol
Triperidol (TN)
Trisedil
Trisedyl
UNII-R8869Q7R8I
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Structure
Formula
C22H23F4NO2
Molecular Weight
409.423
Canonical SMILES
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
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InChIKey
GPMXUUPHFNMNDH-UHFFFAOYSA-N
CAS
749-13-3
Physicochemical Property
logP
4.791
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5567
SID: 14757579
ChEMBL ID
CHEMBL15023
DrugBank ID
DB13552
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 13091.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( SUN13834 )
Drug Name SUN13834
Company Wyeth
Indication
Gram-positive bacterial infection
Phase 2
Target(s)
Chymase (CYM)
 Target Info 
Modulator