4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C22H15F5N4O5 — CID 10436350

About 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 10436350) has the molecular formula C22H15F5N4O5 and a molecular weight of 510.38 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 10436350
• Molecular Formula: C22H15F5N4O5
• Molecular Weight: 510.38 g/mol
• Exact Mass: 510.10
• IUPAC Name: 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(F)c2)ccn1
• InChI: InChI=1S/C22H15F5N4O5/c1-28-19(32)16-10-13(6-7-29-16)34-12-3-4-15(14(23)9-12)31-20(33)30-11-2-5-17-18(8-11)36-22(26,27)21(24,25)35-17/h2-10H,1H3,(H,28,32)(H2,30,31,33)
• InChIKey: LTWLDUMSPCUWFC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 10436350) is 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(F)c2)ccn1.

What is the InChIKey of 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is LTWLDUMSPCUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O5/c1-28-19(32)16-10-13(6-7-29-16)34-12-3-4-15(14(23)9-12)31-20(33)30-11-2-5-17-18(8-11)36-22(26,27)21(24,25)35-17/h2-10H,1H3,(H,28,32)(H2,30,31,33).

What are the key properties of 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 510.38 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 10436350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).