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

C25H31FN4O5 — CID 126721341

IUPAC3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCCNC(=O)c1cc(C(=O)NCCCC2(F)CCCN(C(=O)O)C2)cn(Cc2ccccc2)c1=O
InChIInChI=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)
InChIKeyZVBOAJWDMVCTSJ-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.64
Rot. Bonds9

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 Name3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID126721341
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Name3-[3-[[1-benzyl-5-(ethylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCCNC(=O)c1cc(C(=O)NCCCC2(F)CCCN(C(=O)O)C2)cn(Cc2ccccc2)c1=O
InChIInChI=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)
InChIKeyZVBOAJWDMVCTSJ-UHFFFAOYSA-N
XLogP2.64
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).