4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

C28H32F4N4O3S — CID 20796182

About 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 20796182) has the molecular formula C28H32F4N4O3S and a molecular weight of 580.65 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 20796182
• Molecular Formula: C28H32F4N4O3S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.21
• IUPAC Name: 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H32F4N4O3S/c1-39-19-2-3-23-20(14-19)25(17(15-33)16-34-23)21(30)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-24-13-18(29)12-22(31)26(24)32/h2-3,12-14,16,21,38H,4-11,15,33H2,1H3,(H,35,37)/t21-/m1/s1
• InChIKey: DZRQDNUJELDEHI-OAQYLSRUSA-N
• XLogP: 5.29
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 20796182) is 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The InChIKey is DZRQDNUJELDEHI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32F4N4O3S/c1-39-19-2-3-23-20(14-19)25(17(15-33)16-34-23)21(30)4-5-28(27(37)35-38)6-8-36(9-7-28)10-11-40-24-13-18(29)12-22(31)26(24)32/h2-3,12-14,16,21,38H,4-11,15,33H2,1H3,(H,35,37)/t21-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 580.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20796182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).