pentafluoro-trityl clotrimazole analogue 29a   Click here for help

GtoPdb Ligand ID: 12535

Compound class: Synthetic organic
Comment: This clotrimazole-based compound is a modulator (agonist) of the TRPM3 ion channel [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 15.6
Molecular weight 400.34
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C(=C(C(=C3F)F)F)F)F)N4C=CN=C4
Isomeric SMILES FC1=C(F)C(F)=C(C(F)=C1F)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4
InChI InChI=1S/C22H13F5N2/c23-17-16(18(24)20(26)21(27)19(17)25)22(29-12-11-28-13-29,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChI Key IXZCSHNAKAZHCC-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel