General Information of the Compound
Compound ID
CP0473455
Compound Name
2-anilino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
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Structure
Formula
C26H25F3N2O2
Molecular Weight
454.492
Canonical SMILES
COc1ccccc1C1CCCN1C(=O)C(Nc1ccccc1)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C26H25F3N2O2/c1-33-23-12-6-5-10-21(23)22-11-7-17-31(22)25(32)24(30-20-8-3-2-4-9-20)18-13-15-19(16-14-18)26(27,28)29/h2-6,8-10,12-16,22,24,30H,7,11,17H2,1H3
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InChIKey
AIKKYHIHWVTOMZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.2309
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
41.57
Hydrogen Bond Donor Count
1
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: 46178980
SID: 96031563
ChEMBL ID
CHEMBL2348682
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: PT00608, Transient receptor potential M8 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 33 nM
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