4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide

C28H32Cl2FN3O3S — CID 22471091

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22471091) has the molecular formula C28H32Cl2FN3O3S and a molecular weight of 580.55 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22471091
• Molecular Formula: C28H32Cl2FN3O3S
• Molecular Weight: 580.55 g/mol
• Exact Mass: 579.15
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4ccc(Cl)cc4)CC3)c2c1
• InChI: InChI=1S/C28H32Cl2FN3O3S/c1-37-20-5-8-25-22(17-20)26(23(30)18-32-25)24(31)9-10-28(27(35)33-36)11-14-34(15-12-28)13-2-16-38-21-6-3-19(29)4-7-21/h3-8,17-18,24,36H,2,9-16H2,1H3,(H,33,35)
• InChIKey: TUJZISXGNCACMF-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (CID 22471091) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4ccc(Cl)cc4)CC3)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is TUJZISXGNCACMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O3S/c1-37-20-5-8-25-22(17-20)26(23(30)18-32-25)24(31)9-10-28(27(35)33-36)11-14-34(15-12-28)13-2-16-38-21-6-3-19(29)4-7-21/h3-8,17-18,24,36H,2,9-16H2,1H3,(H,33,35).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 580.55 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22471091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).