3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide

C28H46FN3O4 — CID 67191484

About 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide

3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide (PubChem CID 67191484) has the molecular formula C28H46FN3O4 and a molecular weight of 507.69 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide
• PubChem CID: 67191484
• Molecular Formula: C28H46FN3O4
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.35
• IUPAC Name: 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide
• SMILES: CNC(CNC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2)C1)CC1(O)CCCCC1
• InChI: InChI=1S/C28H46FN3O4/c1-30-25(19-27(34)13-4-3-5-14-27)20-31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22/h8,10,12,18,23,25,30,34-35H,3-7,9,11,13-17,19-21H2,1-2H3,(H,31,33)
• InChIKey: ICDSPGGBUKAUOM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide (CID 67191484) is 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide is CNC(CNC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(F)c2)C1)CC1(O)CCCCC1.

What is the InChIKey of 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide?

The InChIKey is ICDSPGGBUKAUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46FN3O4/c1-30-25(19-27(34)13-4-3-5-14-27)20-31-26(33)32-16-9-11-23(21-32)28(35,15-6-7-17-36-2)22-10-8-12-24(29)18-22/h8,10,12,18,23,25,30,34-35H,3-7,9,11,13-17,19-21H2,1-2H3,(H,31,33).

What are the key properties of 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide?

3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide has a molecular weight of 507.69 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide is sourced from PubChem (CID 67191484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).