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

C29H34F4N4O4 — CID 22470492

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

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 22470492) has the molecular formula C29H34F4N4O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• PubChem CID: 22470492
• Molecular Formula: C29H34F4N4O4
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)NO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H34F4N4O4/c1-36(2)25-17-34-24-5-4-18(40-3)14-20(24)26(25)21(30)6-7-29(28(38)35-39)8-10-37(11-9-29)12-13-41-19-15-22(31)27(33)23(32)16-19/h4-5,14-17,21,39H,6-13H2,1-3H3,(H,35,38)
• InChIKey: DQKFRBYVUMGGEL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide (CID 22470492) is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide.

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

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

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

The InChIKey is DQKFRBYVUMGGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N4O4/c1-36(2)25-17-34-24-5-4-18(40-3)14-20(24)26(25)21(30)6-7-29(28(38)35-39)8-10-37(11-9-29)12-13-41-19-15-22(31)27(33)23(32)16-19/h4-5,14-17,21,39H,6-13H2,1-3H3,(H,35,38).

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

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 22470492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).