N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

C45H63ClN2O5 — CID 6680055

About N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 6680055) has the molecular formula C45H63ClN2O5 and a molecular weight of 747.46 g/mol. Its IUPAC name is N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 6680055
• Molecular Formula: C45H63ClN2O5
• Molecular Weight: 747.46 g/mol
• Exact Mass: 746.44
• IUPAC Name: N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C45H63ClN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-43(50)47-40-17-15-16-37(31-40)44-52-41(32-42(53-44)36-21-19-35(34-49)20-22-36)33-48-29-27-45(51,28-30-48)38-23-25-39(46)26-24-38/h15-17,19-26,31,41-42,44,49,51H,2-14,18,27-30,32-34H2,1H3,(H,47,50)/t41-,42+,44?/m0/s1
• InChIKey: ZMSDXFIDHUCDRZ-QZNNBIHMSA-N
• XLogP: 10.78
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.46
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The IUPAC name of N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 6680055) is N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

What is the SMILES notation for N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The canonical SMILES for N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The InChIKey is ZMSDXFIDHUCDRZ-QZNNBIHMSA-N. The full InChI is InChI=1S/C45H63ClN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-43(50)47-40-17-15-16-37(31-40)44-52-41(32-42(53-44)36-21-19-35(34-49)20-22-36)33-48-29-27-45(51,28-30-48)38-23-25-39(46)26-24-38/h15-17,19-26,31,41-42,44,49,51H,2-14,18,27-30,32-34H2,1H3,(H,47,50)/t41-,42+,44?/m0/s1.

What are the key properties of N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 747.46 g/mol, XLogP of 10.78, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 6680055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).