3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C₂₀H₁₈F₂N₆O₂ — CID 121312668

About 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312668) has the molecular formula C₂₀H₁₈F₂N₆O₂ and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 121312668
• Molecular Formula: C₂₀H₁₈F₂N₆O₂
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.15
• IUPAC Name: 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(F)ccc4F)C3)n2)c1
• InChI: InChI=1S/C20H18F2N6O2/c1-23-18(29)12-3-2-4-14(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-17-8-13(21)5-6-16(17)22/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
• InChIKey: HDJYOLHILMYMEE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?

The IUPAC name of 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312668) is 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?

The canonical SMILES for 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(F)ccc4F)C3)n2)c1.

What is the InChIKey of 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?

The InChIKey is HDJYOLHILMYMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-23-18(29)12-3-2-4-14(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-17-8-13(21)5-6-16(17)22/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27).

What are the key properties of 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?

3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 412.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121312668 — identifiers, structure, computed properties (public domain)

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