N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide

C28H22F5N3O3 — CID 71740252

About N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide

N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide (PubChem CID 71740252) has the molecular formula C28H22F5N3O3 and a molecular weight of 543.49 g/mol. Its IUPAC name is N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide
• PubChem CID: 71740252
• Molecular Formula: C28H22F5N3O3
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide
• SMILES: CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cccc12
• InChI: InChI=1S/C28H22F5N3O3/c1-14(2)13-39-19-11-18(27(37)34-12-15-7-4-3-5-8-15)35-26-16(19)9-6-10-17(26)36-28(38)20-21(29)23(31)25(33)24(32)22(20)30/h3-11,14H,12-13H2,1-2H3,(H,34,37)(H,36,38)
• InChIKey: HHLZXUVTQBUVLU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide?

The IUPAC name of N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide (CID 71740252) is N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide.

What is the SMILES notation for N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide?

The canonical SMILES for N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide is CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cccc12.

What is the InChIKey of N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide?

The InChIKey is HHLZXUVTQBUVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N3O3/c1-14(2)13-39-19-11-18(27(37)34-12-15-7-4-3-5-8-15)35-26-16(19)9-6-10-17(26)36-28(38)20-21(29)23(31)25(33)24(32)22(20)30/h3-11,14H,12-13H2,1-2H3,(H,34,37)(H,36,38).

What are the key properties of N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide?

N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide has a molecular weight of 543.49 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide is sourced from PubChem (CID 71740252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).