2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide

C23H20ClIN4O2 — CID 70797621

About 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide

2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide (PubChem CID 70797621) has the molecular formula C23H20ClIN4O2 and a molecular weight of 546.80 g/mol. Its IUPAC name is 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide
• PubChem CID: 70797621
• Molecular Formula: C23H20ClIN4O2
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.03
• IUPAC Name: 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide
• SMILES: O=C(Nc1ccc(I)c(-c2ccccn2)c1)c1ccc(C(=O)N2CCNCC2)cc1Cl
• InChI: InChI=1S/C23H20ClIN4O2/c24-19-13-15(23(31)29-11-9-26-10-12-29)4-6-17(19)22(30)28-16-5-7-20(25)18(14-16)21-3-1-2-8-27-21/h1-8,13-14,26H,9-12H2,(H,28,30)
• InChIKey: KKOANKFROUXGQR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.80
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide?

The IUPAC name of 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide (CID 70797621) is 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide.

What is the SMILES notation for 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide?

The canonical SMILES for 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide is O=C(Nc1ccc(I)c(-c2ccccn2)c1)c1ccc(C(=O)N2CCNCC2)cc1Cl.

What is the InChIKey of 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide?

The InChIKey is KKOANKFROUXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClIN4O2/c24-19-13-15(23(31)29-11-9-26-10-12-29)4-6-17(19)22(30)28-16-5-7-20(25)18(14-16)21-3-1-2-8-27-21/h1-8,13-14,26H,9-12H2,(H,28,30).

What are the key properties of 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide?

2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide has a molecular weight of 546.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-iodo-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide is sourced from PubChem (CID 70797621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).