General Information of the Compound
Compound ID
CP0917280
Compound Name
rac-3-[Bis(4-fluorophenyl)methyl]-1-(5-fluoro-2-methoxybenzyl)piperidin-4-one hydrochloride
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Structure
Formula
C26H25ClF3NO2
Molecular Weight
475.938
Canonical SMILES
COc1ccc(F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
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InChI
InChI=1S/C26H24F3NO2.ClH/c1-32-25-11-10-22(29)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H
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InChIKey
SJWHUSWHLIZVPV-UHFFFAOYSA-N
Physicochemical Property
logP
5.7574
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 56671912
ChEMBL ID
CHEMBL1817888
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 = 4 nM
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