[1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate

C27H31ClN4O4 — CID 46903165

About [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903165) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate
• PubChem CID: 46903165
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate
• SMILES: CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(COC(=O)c3ccccc3)nn2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31ClN4O4/c1-2-3-5-10-26(34)31-17-25(33)24(15-23(31)19-11-13-21(28)14-12-19)32-16-22(29-30-32)18-36-27(35)20-8-6-4-7-9-20/h4,6-9,11-14,16,23-25,33H,2-3,5,10,15,17-18H2,1H3/t23-,24+,25+/m1/s1
• InChIKey: OHOOJCQKLXWWSF-DSITVLBTSA-N
• XLogP: 4.74
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?

The IUPAC name of [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903165) is [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate.

What is the SMILES notation for [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?

The canonical SMILES for [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-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(Cl)cc1.

What is the InChIKey of [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?

The InChIKey is OHOOJCQKLXWWSF-DSITVLBTSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-2-3-5-10-26(34)31-17-25(33)24(15-23(31)19-11-13-21(28)14-12-19)32-16-22(29-30-32)18-36-27(35)20-8-6-4-7-9-20/h4,6-9,11-14,16,23-25,33H,2-3,5,10,15,17-18H2,1H3/t23-,24+,25+/m1/s1.

What are the key properties of [1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate?

[1-[(2R,4S,5S)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 511.02 g/mol, XLogP of 4.74, 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)-2-(4-chlorophenyl)-1-hexanoyl-5-hydroxypiperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).