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

C28H32F4N4O4 — CID 20797941

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

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 20797941) has the molecular formula C28H32F4N4O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide
• PubChem CID: 20797941
• Molecular Formula: C28H32F4N4O4
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.24
• IUPAC Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H32F4N4O4/c1-40-19-2-3-23-20(14-19)25(17(15-29)16-34-23)24(37)4-5-28(27(38)35-39)6-9-36(10-7-28)11-8-33-18-12-21(30)26(32)22(31)13-18/h2-3,12-14,16,24,33,37,39H,4-11,15H2,1H3,(H,35,38)/t24-/m1/s1
• InChIKey: QORIUOJYESGXKR-XMMPIXPASA-N
• XLogP: 4.64
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
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-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide (CID 20797941) is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is QORIUOJYESGXKR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32F4N4O4/c1-40-19-2-3-23-20(14-19)25(17(15-29)16-34-23)24(37)4-5-28(27(38)35-39)6-9-36(10-7-28)11-8-33-18-12-21(30)26(32)22(31)13-18/h2-3,12-14,16,24,33,37,39H,4-11,15H2,1H3,(H,35,38)/t24-/m1/s1.

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

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 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-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).