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

C28H31ClF3N3O3S — CID 22469998

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22469998) has the molecular formula C28H31ClF3N3O3S and a molecular weight of 582.09 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 22469998
• Molecular Formula: C28H31ClF3N3O3S
• Molecular Weight: 582.09 g/mol
• Exact Mass: 581.17
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4cccc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H31ClF3N3O3S/c1-38-18-6-7-23-19(16-18)25(20(29)17-33-23)21(30)8-9-28(27(36)34-37)10-13-35(14-11-28)12-3-15-39-24-5-2-4-22(31)26(24)32/h2,4-7,16-17,21,37H,3,8-15H2,1H3,(H,34,36)
• InChIKey: PNOSNQJPOWWLES-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.09
LogP ≤ 5	6.74
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-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (CID 22469998) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCCSc4cccc(F)c4F)CC3)c2c1.

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

The InChIKey is PNOSNQJPOWWLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O3S/c1-38-18-6-7-23-19(16-18)25(20(29)17-33-23)21(30)8-9-28(27(36)34-37)10-13-35(14-11-28)12-3-15-39-24-5-2-4-22(31)26(24)32/h2,4-7,16-17,21,37H,3,8-15H2,1H3,(H,34,36).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 582.09 g/mol, XLogP of 6.74, 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-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).