calhex 231   Click here for help

GtoPdb Ligand ID: 714

Synonyms: calhex-231
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 41.13
Molecular weight 406.18
XLogP 6.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)C(=O)NC1CCCCC1NC(c1cccc2c1cccc2)C
Isomeric SMILES Clc1ccc(cc1)C(=O)N[C@H]1CCCC[C@@H]1N[C@@H](c1cccc2c1cccc2)C
InChI InChI=1S/C25H27ClN2O/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29)/t17-,23+,24+/m1/s1
InChI Key YTFUQWWKTIWYEY-CQLNOVPUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-chloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
Synonyms Click here for help
calhex-231
Database Links Click here for help
CAS Registry No. 652973-93-8 (source: Scifinder)
GtoPdb PubChem SID 135650048
PubChem CID 11849514
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