General Information of the Compound
Compound ID
CP0891923
Compound Name
rac-cis-1-Ethyl-N-[2-methoxy-5-(trifluoromethoxy)benzyl]-3-phenyl-4-piperidinamine hydrochloride
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Structure
Formula
C22H28ClF3N2O2
Molecular Weight
444.925
Canonical SMILES
CCN1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
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InChI
InChI=1S/C22H27F3N2O2.ClH/c1-3-27-12-11-20(19(15-27)16-7-5-4-6-8-16)26-14-17-13-18(29-22(23,24)25)9-10-21(17)28-2;/h4-10,13,19-20,26H,3,11-12,14-15H2,1-2H3;1H/t19-,20-;/m0./s1
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InChIKey
NONNNJVBYRVDSX-FKLPMGAJSA-N
Physicochemical Property
logP
4.9832
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
33.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 57395685
ChEMBL ID
CHEMBL1917841
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 = 4.8 nM
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