1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H29ClF3N3O6 — CID 146062803

About 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062803) has the molecular formula C26H29ClF3N3O6 and a molecular weight of 571.98 g/mol. Its IUPAC name is 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062803
• Molecular Formula: C26H29ClF3N3O6
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.17
• IUPAC Name: 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCCNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28ClN3O4.C2HF3O2/c1-32-15-5-13-26-22(29)18-6-4-14-28(16-18)24(31)17-9-11-19(12-10-17)27-23(30)20-7-2-3-8-21(20)25;3-2(4,5)1(6)7/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,26,29)(H,27,30);(H,6,7)
• InChIKey: MTHMVLUEUKKATQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	4.23
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 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 146062803) is 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MTHMVLUEUKKATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4.C2HF3O2/c1-32-15-5-13-26-22(29)18-6-4-14-28(16-18)24(31)17-9-11-19(12-10-17)27-23(30)20-7-2-3-8-21(20)25;3-2(4,5)1(6)7/h2-3,7-12,18H,4-6,13-16H2,1H3,(H,26,29)(H,27,30);(H,6,7).

What are the key properties of 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.98 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chlorobenzoyl)amino]benzoyl]-N-(3-methoxypropyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).