General Information of the Compound
Compound ID
CP0886071
Compound Name
rac-3-[Bis(4-fluorophenyl)methyl]-1-(2-nitrobenzyl)piperidin-4-one hydrochloride
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Structure
Formula
C25H23ClF2N2O3
Molecular Weight
472.919
Canonical SMILES
Cl.O=C1CCN(Cc2ccccc2[N+](=O)[O-])CC1C(c1ccc(F)cc1)c1ccc(F)cc1
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InChI
InChI=1S/C25H22F2N2O3.ClH/c26-20-9-5-17(6-10-20)25(18-7-11-21(27)12-8-18)22-16-28(14-13-24(22)30)15-19-3-1-2-4-23(19)29(31)32;/h1-12,22,25H,13-16H2;1H
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InChIKey
FJJLIZUUXABNCU-UHFFFAOYSA-N
Physicochemical Property
logP
5.5179
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
63.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 56681947
ChEMBL ID
CHEMBL1817882
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 18 nM
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