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

C28H34N4O4 — CID 46903158

IUPAC[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H34N4O4/c1-3-4-6-11-27(34)31-18-26(33)25(16-24(31)21-14-12-20(2)13-15-21)32-17-23(29-30-32)19-36-28(35)22-9-7-5-8-10-22/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyRFEDPZPZNUDLEL-ZNZIZOMTSA-N
MW490.60 g/mol
LogP4.40
Rot. Bonds9

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

[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903158) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903158
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H34N4O4/c1-3-4-6-11-27(34)31-18-26(33)25(16-24(31)21-14-12-20(2)13-15-21)32-17-23(29-30-32)19-36-28(35)22-9-7-5-8-10-22/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyRFEDPZPZNUDLEL-ZNZIZOMTSA-N
XLogP4.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.40
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,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903158) is [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is RFEDPZPZNUDLEL-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-3-4-6-11-27(34)31-18-26(33)25(16-24(31)21-14-12-20(2)13-15-21)32-17-23(29-30-32)19-36-28(35)22-9-7-5-8-10-22/h5,7-10,12-15,17,24-26,33H,3-4,6,11,16,18-19H2,1-2H3/t24-,25+,26+/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 490.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).