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

C27H42F2N4O4 — CID 67190530

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

3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67190530) has the molecular formula C27H42F2N4O4 and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67190530
• Molecular Formula: C27H42F2N4O4
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.32
• IUPAC Name: 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cccc(F)c2F)C1)C(O)C1CCCC1
• InChI: InChI=1S/C27H42F2N4O4/c1-18(34)31-14-7-13-27(37,21-11-5-12-22(28)24(21)29)20-10-6-15-33(17-20)26(36)32-23(16-30-2)25(35)19-8-3-4-9-19/h5,11-12,19-20,23,25,30,35,37H,3-4,6-10,13-17H2,1-2H3,(H,31,34)(H,32,36)
• InChIKey: JLZIQDNBNYQCNT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
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-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67190530) is 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cccc(F)c2F)C1)C(O)C1CCCC1.

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

The InChIKey is JLZIQDNBNYQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2N4O4/c1-18(34)31-14-7-13-27(37,21-11-5-12-22(28)24(21)29)20-10-6-15-33(17-20)26(36)32-23(16-30-2)25(35)19-8-3-4-9-19/h5,11-12,19-20,23,25,30,35,37H,3-4,6-10,13-17H2,1-2H3,(H,31,34)(H,32,36).

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

3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-acetamido-1-(2,3-difluorophenyl)-1-hydroxybutyl]-N-[1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67190530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).