1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

C28H33F3N4O4 — CID 20797002

About 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide

1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797002) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797002
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)NO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H33F3N4O4/c1-39-22-2-3-25-23(15-22)26(18(17-36)16-33-25)24(31)4-5-28(27(37)34-38)6-9-35(10-7-28)11-8-32-21-13-19(29)12-20(30)14-21/h2-3,12-16,24,32,36,38H,4-11,17H2,1H3,(H,34,37)/t24-/m1/s1
• InChIKey: MKHLNVIRBLNRMB-XMMPIXPASA-N
• XLogP: 4.50
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
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 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide (CID 20797002) is 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)NO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is MKHLNVIRBLNRMB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-39-22-2-3-25-23(15-22)26(18(17-36)16-33-25)24(31)4-5-28(27(37)34-38)6-9-35(10-7-28)11-8-32-21-13-19(29)12-20(30)14-21/h2-3,12-16,24,32,36,38H,4-11,17H2,1H3,(H,34,37)/t24-/m1/s1.

What are the key properties of 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide?

1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).