5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane

C24H22Cl3N3O2 — CID 159896988

About 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane

5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane (PubChem CID 159896988) has the molecular formula C24H22Cl3N3O2 and a molecular weight of 490.82 g/mol. Its IUPAC name is 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
• PubChem CID: 159896988
• Molecular Formula: C24H22Cl3N3O2
• Molecular Weight: 490.82 g/mol
• Exact Mass: 489.08
• IUPAC Name: 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
• SMILES: C.C/N=C(\C)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1
• InChI: InChI=1S/C23H18Cl3N3O2.CH4/c1-13(27-2)14-4-7-18(20(26)9-14)21(30)10-15-3-5-16(24)11-19(15)23(31)29-22-8-6-17(25)12-28-22;/h3-9,11-12H,10H2,1-2H3,(H,28,29,31);1H4/b27-13+
• InChIKey: NVLUXVAXSQCNIG-LPUIDCEHSA-N
• XLogP: 6.79
• TPSA: 71.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.82
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?

The IUPAC name of 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane (CID 159896988) is 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane.

What is the SMILES notation for 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?

The canonical SMILES for 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane is C.C/N=C(\C)c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(Cl)c1.

What is the InChIKey of 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?

The InChIKey is NVLUXVAXSQCNIG-LPUIDCEHSA-N. The full InChI is InChI=1S/C23H18Cl3N3O2.CH4/c1-13(27-2)14-4-7-18(20(26)9-14)21(30)10-15-3-5-16(24)11-19(15)23(31)29-22-8-6-17(25)12-28-22;/h3-9,11-12H,10H2,1-2H3,(H,28,29,31);1H4/b27-13+;.

What are the key properties of 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?

5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane has a molecular weight of 490.82 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[2-chloro-4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane is sourced from PubChem (CID 159896988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).