3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H47FN4O3 — CID 67190931

About 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67190931) has the molecular formula C29H47FN4O3 and a molecular weight of 518.72 g/mol. Its IUPAC name is 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67190931
• Molecular Formula: C29H47FN4O3
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.36
• IUPAC Name: 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cc(C)cc(F)c2)C1
• InChI: InChI=1S/C29H47FN4O3/c1-21-15-25(18-26(30)16-21)29(37,12-8-13-32-22(2)35)24-11-7-14-34(20-24)28(36)33-27(19-31-3)17-23-9-5-4-6-10-23/h15-16,18,23-24,27,31,37H,4-14,17,19-20H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: IWAJSIYTOIJIBS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67190931) is 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cc(C)cc(F)c2)C1.

What is the InChIKey of 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is IWAJSIYTOIJIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47FN4O3/c1-21-15-25(18-26(30)16-21)29(37,12-8-13-32-22(2)35)24-11-7-14-34(20-24)28(36)33-27(19-31-3)17-23-9-5-4-6-10-23/h15-16,18,23-24,27,31,37H,4-14,17,19-20H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 518.72 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-acetamido-1-(3-fluoro-5-methylphenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67190931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).