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

C28H44F2N4O3 — CID 67192332

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

3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192332) has the molecular formula C28H44F2N4O3 and a molecular weight of 522.68 g/mol. Its IUPAC name is 3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192332
• Molecular Formula: C28H44F2N4O3
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.34
• IUPAC Name: 3-[4-acetamido-1-(3,5-difluorophenyl)-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(F)cc(F)c2)C1
• InChI: InChI=1S/C28H44F2N4O3/c1-20(35)32-12-7-11-28(37,23-15-24(29)17-25(30)16-23)22-10-6-13-34(19-22)27(36)33-26(18-31-2)14-21-8-4-3-5-9-21/h15-17,21-22,26,31,37H,3-14,18-19H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: XIJPWOWTPDJCTN-UHFFFAOYSA-N
• XLogP: 4.05
• 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	522.68
LogP ≤ 5	4.05
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-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192332) is 3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[4-acetamido-1-(3,5-difluorophenyl)-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(F)cc(F)c2)C1.

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

The InChIKey is XIJPWOWTPDJCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2N4O3/c1-20(35)32-12-7-11-28(37,23-15-24(29)17-25(30)16-23)22-10-6-13-34(19-22)27(36)33-26(18-31-2)14-21-8-4-3-5-9-21/h15-17,21-22,26,31,37H,3-14,18-19H2,1-2H3,(H,32,35)(H,33,36).

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

3-[4-acetamido-1-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 522.68 g/mol, XLogP of 4.05, 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-(3,5-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).