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

C30H36F4N4O3 — CID 22469993

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

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide (PubChem CID 22469993) has the molecular formula C30H36F4N4O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 22469993
• Molecular Formula: C30H36F4N4O3
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.27
• IUPAC Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)NO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C30H36F4N4O3/c1-37(2)26-18-35-25-7-6-21(41-3)17-22(25)27(26)23(32)8-9-30(29(39)36-40)10-13-38(14-11-30)12-4-5-19-15-20(31)16-24(33)28(19)34/h6-7,15-18,23,40H,4-5,8-14H2,1-3H3,(H,36,39)
• InChIKey: ONRCTAUNGOUBBQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide (CID 22469993) is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide is COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)NO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is ONRCTAUNGOUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O3/c1-37(2)26-18-35-25-7-6-21(41-3)17-22(25)27(26)23(32)8-9-30(29(39)36-40)10-13-38(14-11-30)12-4-5-19-15-20(31)16-24(33)28(19)34/h6-7,15-18,23,40H,4-5,8-14H2,1-3H3,(H,36,39).

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

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 22469993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).