3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

C27H26Cl2N4O2 — CID 59585439

About 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 59585439) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 59585439
• Molecular Formula: C27H26Cl2N4O2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C27H26Cl2N4O2/c1-17-13-22(27(35)32-25-10-9-20(28)16-31-25)21(23(29)14-17)15-24(34)18-5-7-19(8-6-18)26(30)33-11-3-2-4-12-33/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3,(H,31,32,35)/b30-26-
• InChIKey: KJMKPXTUKVCBGA-BXVZCJGGSA-N
• XLogP: 6.19
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 59585439) is 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(Cl)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.

What is the InChIKey of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is KJMKPXTUKVCBGA-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2/c1-17-13-22(27(35)32-25-10-9-20(28)16-31-25)21(23(29)14-17)15-24(34)18-5-7-19(8-6-18)26(30)33-11-3-2-4-12-33/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3,(H,31,32,35)/b30-26-.

What are the key properties of 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 509.44 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 59585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).