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

C29H35F3N4O5 — CID 20797745

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

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 20797745) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 20797745
• Molecular Formula: C29H35F3N4O5
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.26
• IUPAC Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H35F3N4O5/c1-35(2)24-17-33-23-5-4-19(40-3)16-20(23)26(24)25(37)6-7-29(28(38)34-39)8-10-36(11-9-29)12-13-41-27-21(31)14-18(30)15-22(27)32/h4-5,14-17,25,37,39H,6-13H2,1-3H3,(H,34,38)/t25-/m1/s1
• InChIKey: RRQXQHKARJMIME-RUZDIDTESA-N
• XLogP: 4.21
• TPSA: 107.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 20797745) is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)NO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is RRQXQHKARJMIME-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-35(2)24-17-33-23-5-4-19(40-3)16-20(23)26(24)25(37)6-7-29(28(38)34-39)8-10-36(11-9-29)12-13-41-27-21(31)14-18(30)15-22(27)32/h4-5,14-17,25,37,39H,6-13H2,1-3H3,(H,34,38)/t25-/m1/s1.

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

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).