General Information of the Compound
Compound ID
CP0040791
Compound Name
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
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Structure
Formula
C19H24F3NO2
Molecular Weight
355.4
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)C1CCCCC1)C(F)(F)F
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InChI
InChI=1S/C19H24F3NO2/c1-18(25,19(20,21)22)14-9-7-13(8-10-14)17(24)23(16-11-12-16)15-5-3-2-4-6-15/h7-10,15-16,25H,2-6,11-12H2,1H3/t18-/m0/s1
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InChIKey
MMIDZOVIJQHNLX-SFHVURJKSA-N
Physicochemical Property
logP
4.3937
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 24895661
SID: 53779963
ChEMBL ID
CHEMBL469698
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 2.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 38 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.8 nM