N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide

C24H21F4N3O3 — CID 11605321

About N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide

N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide (PubChem CID 11605321) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide
• PubChem CID: 11605321
• Molecular Formula: C24H21F4N3O3
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.15
• IUPAC Name: N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(NC(=O)c2cccnc2Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
• InChI: InChI=1S/C24H21F4N3O3/c1-22(2,3)14-6-8-15(9-7-14)31-21(32)17-5-4-12-29-20(17)30-16-10-11-18-19(13-16)34-24(27,28)23(25,26)33-18/h4-13H,1-3H3,(H,29,30)(H,31,32)
• InChIKey: TXHZEUVKOSSQJW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide (CID 11605321) is N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccnc2Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?

The InChIKey is TXHZEUVKOSSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c1-22(2,3)14-6-8-15(9-7-14)31-21(32)17-5-4-12-29-20(17)30-16-10-11-18-19(13-16)34-24(27,28)23(25,26)33-18/h4-13H,1-3H3,(H,29,30)(H,31,32).

What are the key properties of N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide?

N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 475.44 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 11605321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).