3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H20F3N5O2 — CID 143140228

About 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 143140228) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 143140228
• Molecular Formula: C26H20F3N5O2
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: C=Cc1cc(Oc2ncccc2-c2ccnc(NC)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H20F3N5O2/c1-3-16-12-17(23(35)33-19-7-4-6-18(15-19)26(27,28)29)14-20(13-16)36-24-21(8-5-10-31-24)22-9-11-32-25(30-2)34-22/h3-15H,1H2,2H3,(H,33,35)(H,30,32,34)
• InChIKey: IREKJVKCPHFJMX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 143140228) is 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is C=Cc1cc(Oc2ncccc2-c2ccnc(NC)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is IREKJVKCPHFJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-3-16-12-17(23(35)33-19-7-4-6-18(15-19)26(27,28)29)14-20(13-16)36-24-21(8-5-10-31-24)22-9-11-32-25(30-2)34-22/h3-15H,1H2,2H3,(H,33,35)(H,30,32,34).

What are the key properties of 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 491.47 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 143140228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).