4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide

C27H30FN3O4S — CID 20798001

About 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide (PubChem CID 20798001) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide
• PubChem CID: 20798001
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)NO)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C27H30FN3O4S/c1-35-20-6-7-23-22(16-20)25(19(17-28)18-29-23)24(32)8-9-27(26(33)30-34)10-13-31(14-11-27)12-2-4-21-5-3-15-36-21/h3,5-7,15-16,18,24,32,34H,8-14,17H2,1H3,(H,30,33)/t24-/m1/s1
• InChIKey: HXLRQDJEWPMKCX-XMMPIXPASA-N
• XLogP: 4.23
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide (CID 20798001) is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide is COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)NO)CCN(CC#Cc4cccs4)CC3)c2c1.

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

The InChIKey is HXLRQDJEWPMKCX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-35-20-6-7-23-22(16-20)25(19(17-28)18-29-23)24(32)8-9-27(26(33)30-34)10-13-31(14-11-27)12-2-4-21-5-3-15-36-21/h3,5-7,15-16,18,24,32,34H,8-14,17H2,1H3,(H,30,33)/t24-/m1/s1.

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

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide is sourced from PubChem (CID 20798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).