R116031   Click here for help

GtoPdb Ligand ID: 5754

Synonyms: R 116031 | R-116031
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 55.89
Molecular weight 660.29
XLogP 6.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1c(C)cccc1C)CN1CCN(CC1)C1CCN(C(C1)Cc1ccccc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES O=C(Nc1c(C)cccc1C)CN1CCN(CC1)[C@H]1CCN([C@@H](C1)Cc1ccccc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C35H38F6N4O2/c1-23-7-6-8-24(2)32(23)42-31(46)22-43-13-15-44(16-14-43)29-11-12-45(30(21-29)17-25-9-4-3-5-10-25)33(47)26-18-27(34(36,37)38)20-28(19-26)35(39,40)41/h3-10,18-20,29-30H,11-17,21-22H2,1-2H3,(H,42,46)/t29-,30+/m0/s1
InChI Key KHOXGPDKCIQOOR-XZWHSSHBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-(phenylmethyl)piperidin-4-yl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
Synonyms Click here for help
R 116031 | R-116031
Database Links Click here for help
GtoPdb PubChem SID 178102379
PubChem CID 9917716
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