4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide

C28H33ClFN3O3 — CID 20796577

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 20796577) has the molecular formula C28H33ClFN3O3 and a molecular weight of 514.04 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
• PubChem CID: 20796577
• Molecular Formula: C28H33ClFN3O3
• Molecular Weight: 514.04 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C28H33ClFN3O3/c1-36-21-9-10-25-22(18-21)26(23(29)19-31-25)24(30)11-12-28(27(34)32-35)13-16-33(17-14-28)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19,24,35H,5,8,11-17H2,1H3,(H,32,34)/t24-/m1/s1
• InChIKey: RZNDYJQAVJASSY-XMMPIXPASA-N
• XLogP: 5.91
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide (CID 20796577) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4ccccc4)CC3)c2c1.

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

The InChIKey is RZNDYJQAVJASSY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33ClFN3O3/c1-36-21-9-10-25-22(18-21)26(23(29)19-31-25)24(30)11-12-28(27(34)32-35)13-16-33(17-14-28)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19,24,35H,5,8,11-17H2,1H3,(H,32,34)/t24-/m1/s1.

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 514.04 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20796577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).