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

C26H30ClFN4O3S — CID 20796392

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 20796392) has the molecular formula C26H30ClFN4O3S and a molecular weight of 533.07 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
• PubChem CID: 20796392
• Molecular Formula: C26H30ClFN4O3S
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.17
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4ccncc4)CC3)c2c1
• InChI: InChI=1S/C26H30ClFN4O3S/c1-35-18-2-3-23-20(16-18)24(21(27)17-30-23)22(28)4-7-26(25(33)31-34)8-12-32(13-9-26)14-15-36-19-5-10-29-11-6-19/h2-3,5-6,10-11,16-17,22,34H,4,7-9,12-15H2,1H3,(H,31,33)/t22-/m1/s1
• InChIKey: GUBQDYSMQZPQMU-JOCHJYFZSA-N
• XLogP: 5.46
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide (CID 20796392) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCSc4ccncc4)CC3)c2c1.

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

The InChIKey is GUBQDYSMQZPQMU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClFN4O3S/c1-35-18-2-3-23-20(16-18)24(21(27)17-30-23)22(28)4-7-26(25(33)31-34)8-12-32(13-9-26)14-15-36-19-5-10-29-11-6-19/h2-3,5-6,10-11,16-17,22,34H,4,7-9,12-15H2,1H3,(H,31,33)/t22-/m1/s1.

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20796392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).