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

C27H32ClFN4O3S — CID 22470188

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide (PubChem CID 22470188) has the molecular formula C27H32ClFN4O3S and a molecular weight of 547.10 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide
• PubChem CID: 22470188
• Molecular Formula: C27H32ClFN4O3S
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C27H32ClFN4O3S/c1-36-19-6-7-23-20(17-19)25(21(28)18-31-23)22(29)8-9-27(26(34)32-35)10-14-33(15-11-27)13-4-16-37-24-5-2-3-12-30-24/h2-3,5-7,12,17-18,22,35H,4,8-11,13-16H2,1H3,(H,32,34)
• InChIKey: AFGBSSUMIOUHIW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide (CID 22470188) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-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-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4ccccn4)CC3)c2c1.

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

The InChIKey is AFGBSSUMIOUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O3S/c1-36-19-6-7-23-20(17-19)25(21(28)18-31-23)22(29)8-9-27(26(34)32-35)10-14-33(15-11-27)13-4-16-37-24-5-2-3-12-30-24/h2-3,5-7,12,17-18,22,35H,4,8-11,13-16H2,1H3,(H,32,34).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 22470188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).