4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide

C27H28ClFN4O3 — CID 20796593

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide (PubChem CID 20796593) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide
• PubChem CID: 20796593
• Molecular Formula: C27H28ClFN4O3
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.18
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C27H28ClFN4O3/c1-36-20-7-8-24-21(17-20)25(22(28)18-31-24)23(29)9-10-27(26(34)32-35)11-15-33(16-12-27)14-4-6-19-5-2-3-13-30-19/h2-3,5,7-8,13,17-18,23,35H,9-12,14-16H2,1H3,(H,32,34)/t23-/m1/s1
• InChIKey: QAQKFHARKQPCCL-HSZRJFAPSA-N
• XLogP: 4.72
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide (CID 20796593) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccccn4)CC3)c2c1.

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

The InChIKey is QAQKFHARKQPCCL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-36-20-7-8-24-21(17-20)25(22(28)18-31-24)23(29)9-10-27(26(34)32-35)11-15-33(16-12-27)14-4-6-19-5-2-3-13-30-19/h2-3,5,7-8,13,17-18,23,35H,9-12,14-16H2,1H3,(H,32,34)/t23-/m1/s1.

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide is sourced from PubChem (CID 20796593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).