General Information of the Compound
Compound ID
CP0116421
Compound Name
(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
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Structure
Formula
C20H17F7N2O
Molecular Weight
434.355
Canonical SMILES
C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(c(F)c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C20H17F7N2O/c1-11(19(22,23)24)28-18(30)29-9-8-12-4-2-3-5-14(12)17(29)13-6-7-15(16(21)10-13)20(25,26)27/h2-7,10-11,17H,8-9H2,1H3,(H,28,30)/t11-,17+/m0/s1
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InChIKey
DUXMKWWZEUJFIF-APPDUMDISA-N
Physicochemical Property
logP
5.4524
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
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: 90655364
ChEMBL ID
CHEMBL3235983
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: PT05529, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 18 nM
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