[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

C28H36N4O3 — CID 46902511

IUPAC[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H36N4O3/c1-3-4-5-9-16-31-19-27(33)26(17-25(31)22-14-12-21(2)13-15-22)32-18-24(29-30-32)20-35-28(34)23-10-7-6-8-11-23/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m1/s1
InChIKeyHXQQUANZDAIJCG-ZONZVBGPSA-N
MW476.62 g/mol
LogP4.87
Rot. Bonds10

About [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902511) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46902511
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H36N4O3/c1-3-4-5-9-16-31-19-27(33)26(17-25(31)22-14-12-21(2)13-15-22)32-18-24(29-30-32)20-35-28(34)23-10-7-6-8-11-23/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m1/s1
InChIKeyHXQQUANZDAIJCG-ZONZVBGPSA-N
XLogP4.87
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46902511) is [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is CCCCCCN1C[C@@H](O)[C@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is HXQQUANZDAIJCG-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-3-4-5-9-16-31-19-27(33)26(17-25(31)22-14-12-21(2)13-15-22)32-18-24(29-30-32)20-35-28(34)23-10-7-6-8-11-23/h6-8,10-15,18,25-27,33H,3-5,9,16-17,19-20H2,1-2H3/t25-,26-,27-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 476.62 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).