4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide

C27H29F4N3O5 — CID 20797847

About 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide

4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 20797847) has the molecular formula C27H29F4N3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 20797847
• Molecular Formula: C27H29F4N3O5
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C27H29F4N3O5/c1-38-16-2-3-22-18(12-16)24(21(30)15-32-22)23(35)4-5-27(26(36)33-37)6-8-34(9-7-27)10-11-39-17-13-19(28)25(31)20(29)14-17/h2-3,12-15,23,35,37H,4-11H2,1H3,(H,33,36)/t23-/m1/s1
• InChIKey: DUECHCGXFBKESV-HSZRJFAPSA-N
• XLogP: 4.28
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 20797847) is 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(F)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The InChIKey is DUECHCGXFBKESV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F4N3O5/c1-38-16-2-3-22-18(12-16)24(21(30)15-32-22)23(35)4-5-27(26(36)33-37)6-8-34(9-7-27)10-11-39-17-13-19(28)25(31)20(29)14-17/h2-3,12-15,23,35,37H,4-11H2,1H3,(H,33,36)/t23-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).