General Information of the Compound
Compound ID
CP0465974
Compound Name
1,1,1-trifluoro-2-(4-((S)-2-methylpiperidin-1-ylsulfonyl)phenyl)propan-2-ol
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Structure
Formula
C15H20F3NO3S
Molecular Weight
351.39
Canonical SMILES
C[C@H]1CCCCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
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InChI
InChI=1S/C15H20F3NO3S/c1-11-5-3-4-10-19(11)23(21,22)13-8-6-12(7-9-13)14(2,20)15(16,17)18/h6-9,11,20H,3-5,10H2,1-2H3/t11-,14?/m0/s1
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InChIKey
QRCDVMTVNXZJMW-ZSOXZCCMSA-N
Physicochemical Property
logP
3.0195
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 11609989
SID: 16712846
ChEMBL ID
CHEMBL472116
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)  1
1
IC50 = 2.1 nM
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