General Information of the Compound
Compound ID
CP0042368
Compound Name
(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidine
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Synonyms
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
148700-85-0
3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-2-phenylpiperidine
AC1L31OI
AKOS030230939
API0013970
BDBM50049468
BRD-K15791587-003-01-7
CCG-204837
CHEBI:92286
CHEMBL27006
FCDRFVCGMLUYPG-ROUUACIJSA-N
KB-78050
L 733,060
L 733,061
L 733060
L 733061
L-733,060
L-733,060 hydrochloride
L-733,061
L-733060
L-733061
LS-114326
Lopac0_000752
NCGC00025030-01
NCGC00025030-02
SCHEMBL1282817
Tocris-1145
ZINC3809445
l733060
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Structure
Formula
C20H19F6NO
Molecular Weight
403.366
Canonical SMILES
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F
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InChI
InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
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InChIKey
FCDRFVCGMLUYPG-ROUUACIJSA-N
CAS
148700-85-0
Physicochemical Property
logP
5.7341
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 132846
SID: 14830652
ChEMBL ID
CHEMBL27006
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: PT01410, Substance-P receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.87 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
Clinical Information about the Compound
Drug 1 ( L-733060 )
Drug Name L-733060
Target(s)
Substance-P receptor (TACR1)
 Target Info 
Inhibitor