4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide

C28H32ClF2N3O4 — CID 22469800

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22469800) has the molecular formula C28H32ClF2N3O4 and a molecular weight of 548.03 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22469800
• Molecular Formula: C28H32ClF2N3O4
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.20
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCCc4cccc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H32ClF2N3O4/c1-38-19-7-8-23-20(16-19)25(21(29)17-32-23)24(35)9-10-28(27(36)33-37)11-14-34(15-12-28)13-3-5-18-4-2-6-22(30)26(18)31/h2,4,6-8,16-17,24,35,37H,3,5,9-15H2,1H3,(H,33,36)
• InChIKey: XRIWFKYYVAPFPN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide (CID 22469800) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)NO)CCN(CCCc4cccc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is XRIWFKYYVAPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O4/c1-38-19-7-8-23-20(16-19)25(21(29)17-32-23)24(35)9-10-28(27(36)33-37)11-14-34(15-12-28)13-3-5-18-4-2-6-22(30)26(18)31/h2,4,6-8,16-17,24,35,37H,3,5,9-15H2,1H3,(H,33,36).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 548.03 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 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-hydroxypropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22469800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).