5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide

C26H24Cl2FN5O2 — CID 59089751

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide (PubChem CID 59089751) has the molecular formula C26H24Cl2FN5O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
• PubChem CID: 59089751
• Molecular Formula: C26H24Cl2FN5O2
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.13
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
• InChI: InChI=1S/C26H24Cl2FN5O2/c1-15-11-18(28)13-20(26(36)32-22-8-6-17(27)14-31-22)23(15)33-25(35)19-7-5-16(12-21(19)29)24(30)34-9-3-2-4-10-34/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,33,35)(H,31,32,36)/b30-24-
• InChIKey: XDYJNTVNXMZRAQ-KRUMMXJUSA-N
• XLogP: 6.15
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide (CID 59089751) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?

The InChIKey is XDYJNTVNXMZRAQ-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-15-11-18(28)13-20(26(36)32-22-8-6-17(27)14-31-22)23(15)33-25(35)19-7-5-16(12-21(19)29)24(30)34-9-3-2-4-10-34/h5-8,11-14,30H,2-4,9-10H2,1H3,(H,33,35)(H,31,32,36)/b30-24-.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide has a molecular weight of 528.42 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide is sourced from PubChem (CID 59089751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).