(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate

C25H21F3N4O5 — CID 87714876

About (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate

(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate (PubChem CID 87714876) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate
• PubChem CID: 87714876
• Molecular Formula: C25H21F3N4O5
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate
• SMILES: Nc1cc(CC2C(=O)N(C(=O)NCCc3cccc4ccccc34)C2C(=O)OC(=O)C(F)(F)F)ccn1
• InChI: InChI=1S/C25H21F3N4O5/c26-25(27,28)23(35)37-22(34)20-18(12-14-8-10-30-19(29)13-14)21(33)32(20)24(36)31-11-9-16-6-3-5-15-4-1-2-7-17(15)16/h1-8,10,13,18,20H,9,11-12H2,(H2,29,30)(H,31,36)
• InChIKey: UKNFFIMFJCHWHN-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 131.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate (CID 87714876) is (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate is Nc1cc(CC2C(=O)N(C(=O)NCCc3cccc4ccccc34)C2C(=O)OC(=O)C(F)(F)F)ccn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate?

The InChIKey is UKNFFIMFJCHWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c26-25(27,28)23(35)37-22(34)20-18(12-14-8-10-30-19(29)13-14)21(33)32(20)24(36)31-11-9-16-6-3-5-15-4-1-2-7-17(15)16/h1-8,10,13,18,20H,9,11-12H2,(H2,29,30)(H,31,36).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate?

(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 514.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 87714876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).