4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide

C26H31ClFN5O3S — CID 22470374

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide (PubChem CID 22470374) has the molecular formula C26H31ClFN5O3S and a molecular weight of 548.08 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide
• PubChem CID: 22470374
• Molecular Formula: C26H31ClFN5O3S
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.18
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4cnccn4)CC3)c2c1
• InChI: InChI=1S/C26H31ClFN5O3S/c1-36-18-3-4-22-19(15-18)24(20(27)16-31-22)21(28)5-6-26(25(34)32-35)7-12-33(13-8-26)11-2-14-37-23-17-29-9-10-30-23/h3-4,9-10,15-17,21,35H,2,5-8,11-14H2,1H3,(H,32,34)
• InChIKey: ACJUBKQPTPHAJB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide (CID 22470374) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4cnccn4)CC3)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

The InChIKey is ACJUBKQPTPHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3S/c1-36-18-3-4-22-19(15-18)24(20(27)16-31-22)21(28)5-6-26(25(34)32-35)7-12-33(13-8-26)11-2-14-37-23-17-29-9-10-30-23/h3-4,9-10,15-17,21,35H,2,5-8,11-14H2,1H3,(H,32,34).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide has a molecular weight of 548.08 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 22470374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).