TTA-P2   Click here for help

GtoPdb Ligand ID: 7723

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 41.57
Molecular weight 430.16
XLogP 4.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(Cl)cc(c1)C(=O)NCC1(F)CCN(CC1)CC1CCOC(C1)(C)C
Isomeric SMILES Clc1cc(Cl)cc(c1)C(=O)NCC1(F)CCN(CC1)C[C@H]1CCOC(C1)(C)C
InChI InChI=1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChI Key DKNDOKIVCXTFHJ-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,5-dichloro-N-[[1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-fluoropiperidin-4-yl]methyl]benzamide
Database Links Click here for help
CAS Registry No. 1072018-68-8 (source: Scifinder)
ChEMBL Ligand CHEMBL488817
GtoPdb PubChem SID 223366056
PubChem CID 24893979
RCSB PDB Ligand A1AHI
Search Google for chemical match using the InChIKey DKNDOKIVCXTFHJ-HNNXBMFYSA-N
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UniChem Compound Search for chemical match using the InChIKey DKNDOKIVCXTFHJ-HNNXBMFYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DKNDOKIVCXTFHJ-HNNXBMFYSA-N