N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide

C28H33F3N4O5 — CID 20798021

About N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide

N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 20798021) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
• PubChem CID: 20798021
• Molecular Formula: C28H33F3N4O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CO)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H33F3N4O5/c1-40-19-2-3-23-20(14-19)25(17(16-36)15-33-23)24(37)4-5-28(27(38)34-39)6-9-35(10-7-28)11-8-32-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,32,36-37,39H,4-11,16H2,1H3,(H,34,38)/t24-/m1/s1
• InChIKey: AJRGCYBEPVWAIG-XMMPIXPASA-N
• XLogP: 3.67
• TPSA: 127.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide (CID 20798021) is N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(CO)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The InChIKey is AJRGCYBEPVWAIG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O5/c1-40-19-2-3-23-20(14-19)25(17(16-36)15-33-23)24(37)4-5-28(27(38)34-39)6-9-35(10-7-28)11-8-32-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,32,36-37,39H,4-11,16H2,1H3,(H,34,38)/t24-/m1/s1.

What are the key properties of N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20798021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).