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

C28H33ClFN3O4S — CID 22468842

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 22468842) has the molecular formula C28H33ClFN3O4S and a molecular weight of 562.11 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 22468842
• Molecular Formula: C28H33ClFN3O4S
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.19
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc(SCCN2CCC(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)(C(=O)NO)CC2)cc1
• InChI: InChI=1S/C28H33ClFN3O4S/c1-36-19-3-6-21(7-4-19)38-16-15-33-13-11-28(12-14-33,27(34)32-35)10-9-24(30)26-22-17-20(37-2)5-8-25(22)31-18-23(26)29/h3-8,17-18,24,35H,9-16H2,1-2H3,(H,32,34)
• InChIKey: OAGQTZUPYQMVII-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide (CID 22468842) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc(SCCN2CCC(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)(C(=O)NO)CC2)cc1.

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

The InChIKey is OAGQTZUPYQMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O4S/c1-36-19-3-6-21(7-4-19)38-16-15-33-13-11-28(12-14-33,27(34)32-35)10-9-24(30)26-22-17-20(37-2)5-8-25(22)31-18-23(26)29/h3-8,17-18,24,35H,9-16H2,1-2H3,(H,32,34).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 562.11 g/mol, XLogP of 6.08, 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-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22468842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).