3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid

C₂₅H₃₁FN₄O₅ — CID 126721341

About 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid

3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 126721341) has the molecular formula C₂₅H₃₁FN₄O₅ and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid
• PubChem CID: 126721341
• Molecular Formula: C₂₅H₃₁FN₄O₅
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.23
• IUPAC Name: 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid
• SMILES: CCNC(=O)c1cc(C(=O)NCCCC2(F)CCCN(C(=O)O)C2)cn(Cc2ccccc2)c1=O
• InChI: InChI=1S/C25H31FN4O5/c1-2-27-22(32)20-14-19(16-30(23(20)33)15-18-8-4-3-5-9-18)21(31)28-12-6-10-25(26)11-7-13-29(17-25)24(34)35/h3-5,8-9,14,16H,2,6-7,10-13,15,17H2,1H3,(H,27,32)(H,28,31)(H,34,35)
• InChIKey: ZVBOAJWDMVCTSJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
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-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid?

The IUPAC name of 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid (CID 126721341) is 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid?

The canonical SMILES for 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid is CCNC(=O)c1cc(C(=O)NCCCC2(F)CCCN(C(=O)O)C2)cn(Cc2ccccc2)c1=O.

What is the InChIKey of 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid?

The InChIKey is ZVBOAJWDMVCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-2-27-22(32)20-14-19(16-30(23(20)33)15-18-8-4-3-5-9-18)21(31)28-12-6-10-25(26)11-7-13-29(17-25)24(34)35/h3-5,8-9,14,16H,2,6-7,10-13,15,17H2,1H3,(H,27,32)(H,28,31)(H,34,35).

What are the key properties of 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid?

3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 126721341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126721341 — identifiers, structure, computed properties (public domain)

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