[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate

C27H33ClN4O3 — CID 46902719

IUPAC[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN4O3/c1-2-3-4-8-15-31-18-25(26(33)16-24(31)20-11-13-22(28)14-12-20)32-17-23(29-30-32)19-35-27(34)21-9-6-5-7-10-21/h5-7,9-14,17,24-26,33H,2-4,8,15-16,18-19H2,1H3/t24-,25+,26+/m1/s1
InChIKeyZMQXINAXRDCZAJ-ZNZIZOMTSA-N
MW497.04 g/mol
LogP5.22
Rot. Bonds10

About [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902719) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902719
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN4O3/c1-2-3-4-8-15-31-18-25(26(33)16-24(31)20-11-13-22(28)14-12-20)32-17-23(29-30-32)19-35-27(34)21-9-6-5-7-10-21/h5-7,9-14,17,24-26,33H,2-4,8,15-16,18-19H2,1H3/t24-,25+,26+/m1/s1
InChIKeyZMQXINAXRDCZAJ-ZNZIZOMTSA-N
XLogP5.22
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.22
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-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902719) is [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate is CCCCCCN1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is ZMQXINAXRDCZAJ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-2-3-4-8-15-31-18-25(26(33)16-24(31)20-11-13-22(28)14-12-20)32-17-23(29-30-32)19-35-27(34)21-9-6-5-7-10-21/h5-7,9-14,17,24-26,33H,2-4,8,15-16,18-19H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate has a molecular weight of 497.04 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).