N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide

C21H22Cl3N3O2 — CID 54816396

About N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide

N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide (PubChem CID 54816396) has the molecular formula C21H22Cl3N3O2 and a molecular weight of 454.79 g/mol. Its IUPAC name is N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide.

Molecular Properties

• Compound Name: N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide
• PubChem CID: 54816396
• Molecular Formula: C21H22Cl3N3O2
• Molecular Weight: 454.79 g/mol
• Exact Mass: 453.08
• IUPAC Name: N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide
• SMILES: CC1CCN(C(=O)c2ccc(NC(=O)CNc3cc(Cl)c(Cl)cc3Cl)cc2)CC1
• InChI: InChI=1S/C21H22Cl3N3O2/c1-13-6-8-27(9-7-13)21(29)14-2-4-15(5-3-14)26-20(28)12-25-19-11-17(23)16(22)10-18(19)24/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,28)
• InChIKey: DTKRUEPYFAHCFZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide?

The IUPAC name of N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide (CID 54816396) is N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide.

What is the SMILES notation for N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide?

The canonical SMILES for N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide is CC1CCN(C(=O)c2ccc(NC(=O)CNc3cc(Cl)c(Cl)cc3Cl)cc2)CC1.

What is the InChIKey of N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide?

The InChIKey is DTKRUEPYFAHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O2/c1-13-6-8-27(9-7-13)21(29)14-2-4-15(5-3-14)26-20(28)12-25-19-11-17(23)16(22)10-18(19)24/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,28).

What are the key properties of N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide?

N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide has a molecular weight of 454.79 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(2,4,5-trichloroanilino)acetamide is sourced from PubChem (CID 54816396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).