8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide

C28H22F5N3O3 — CID 71740253

About 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide

8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide (PubChem CID 71740253) has the molecular formula C28H22F5N3O3 and a molecular weight of 543.49 g/mol. Its IUPAC name is 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
• PubChem CID: 71740253
• Molecular Formula: C28H22F5N3O3
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.16
• IUPAC Name: 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
• SMILES: CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=O)c3ccccc3)cccc12
• InChI: InChI=1S/C28H22F5N3O3/c1-14(2)13-39-20-11-19(28(38)34-12-17-21(29)23(31)25(33)24(32)22(17)30)35-26-16(20)9-6-10-18(26)36-27(37)15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: BGXGLOOHTNQAFG-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 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?

The IUPAC name of 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide (CID 71740253) is 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide.

What is the SMILES notation for 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?

The canonical SMILES for 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide is CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c(NC(=O)c3ccccc3)cccc12.

What is the InChIKey of 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?

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

What are the key properties of 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?

8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]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 8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71740253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).