[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate

C28H34N4O3 — CID 75248127

IUPAC[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(C2CC(c3ccccc3)N(CC3CCCCC3)CC2O)nn1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c33-27-19-31(17-21-10-4-1-5-11-21)25(22-12-6-2-7-13-22)16-26(27)32-18-24(29-30-32)20-35-28(34)23-14-8-3-9-15-23/h2-3,6-9,12-15,18,21,25-27,33H,1,4-5,10-11,16-17,19-20H2
InChIKeyPGOUIMJRWRNNGN-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.56
Rot. Bonds7

About [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 75248127) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID75248127
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(C2CC(c3ccccc3)N(CC3CCCCC3)CC2O)nn1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c33-27-19-31(17-21-10-4-1-5-11-21)25(22-12-6-2-7-13-22)16-26(27)32-18-24(29-30-32)20-35-28(34)23-14-8-3-9-15-23/h2-3,6-9,12-15,18,21,25-27,33H,1,4-5,10-11,16-17,19-20H2
InChIKeyPGOUIMJRWRNNGN-UHFFFAOYSA-N
XLogP4.56
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate (CID 75248127) is [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn(C2CC(c3ccccc3)N(CC3CCCCC3)CC2O)nn1)c1ccccc1.
What is the InChIKey of [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is PGOUIMJRWRNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-27-19-31(17-21-10-4-1-5-11-21)25(22-12-6-2-7-13-22)16-26(27)32-18-24(29-30-32)20-35-28(34)23-14-8-3-9-15-23/h2-3,6-9,12-15,18,21,25-27,33H,1,4-5,10-11,16-17,19-20H2.
What are the key properties of [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 474.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(cyclohexylmethyl)-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 75248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).