General Information of the Compound
Compound ID
CP0908650
Compound Name
cis-(3RS,4SR)-N-[3,5-Bis(trifluoromethyl)benzyl]-N-methyl-3-phenylpiperidine-4-carboxamide hydrochloride
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Structure
Formula
C22H23ClF6N2O
Molecular Weight
480.88
Canonical SMILES
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CCNC[C@H]1c1ccccc1.Cl
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InChI
InChI=1S/C22H22F6N2O.ClH/c1-30(13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28)20(31)18-7-8-29-12-19(18)15-5-3-2-4-6-15;/h2-6,9-11,18-19,29H,7-8,12-13H2,1H3;1H/t18-,19-;/m0./s1
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InChIKey
AVESYTGPPLSEGU-HLRBRJAUSA-N
Physicochemical Property
logP
5.4977
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
32

"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: 57397018
ChEMBL ID
CHEMBL1951617
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 = 5.6 nM
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