5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane

C28H29Cl2FN4O3 — CID 158673268

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane (PubChem CID 158673268) has the molecular formula C28H29Cl2FN4O3 and a molecular weight of 559.47 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
• PubChem CID: 158673268
• Molecular Formula: C28H29Cl2FN4O3
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.16
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
• SMILES: C.[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCCC1
• InChI: InChI=1S/C27H25Cl2FN4O3.CH4/c1-37-24-13-18(29)12-21(27(36)33-25-8-6-17(28)15-32-25)20(24)14-23(35)19-7-5-16(11-22(19)30)26(31)34-9-3-2-4-10-34;/h5-8,11-13,15,31H,2-4,9-10,14H2,1H3,(H,32,33,36);1H4/b31-26-
• InChIKey: IEFAFVBRACBHMH-VSOZIWPHSA-N
• XLogP: 6.66
• TPSA: 95.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane (CID 158673268) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane is C.[H]/N=C(/c1ccc(C(=O)Cc2c(OC)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-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane?

The InChIKey is IEFAFVBRACBHMH-VSOZIWPHSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O3.CH4/c1-37-24-13-18(29)12-21(27(36)33-25-8-6-17(28)15-32-25)20(24)14-23(35)19-7-5-16(11-22(19)30)26(31)34-9-3-2-4-10-34;/h5-8,11-13,15,31H,2-4,9-10,14H2,1H3,(H,32,33,36);1H4/b31-26-;.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane has a molecular weight of 559.47 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane is sourced from PubChem (CID 158673268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).