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

C27H28ClF4N3O3S — CID 22470076

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 22470076) has the molecular formula C27H28ClF4N3O3S and a molecular weight of 586.05 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 22470076
• Molecular Formula: C27H28ClF4N3O3S
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.15
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C27H28ClF4N3O3S/c1-38-17-2-3-23-18(14-17)24(19(28)15-33-23)20(30)4-5-27(26(36)34-37)6-8-35(9-7-27)10-11-39-25-21(31)12-16(29)13-22(25)32/h2-3,12-15,20,37H,4-11H2,1H3,(H,34,36)
• InChIKey: KZIGXBQLEPBBNE-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 22470076) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is KZIGXBQLEPBBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O3S/c1-38-17-2-3-23-18(14-17)24(19(28)15-33-23)20(30)4-5-27(26(36)34-37)6-8-35(9-7-27)10-11-39-25-21(31)12-16(29)13-22(25)32/h2-3,12-15,20,37H,4-11H2,1H3,(H,34,36).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 6.48, 10 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]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22470076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).