3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide

C27H19F3N4O2 — CID 58396664

About 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396664) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396664
• Molecular Formula: C27H19F3N4O2
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.15
• IUPAC Name: 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: C#Cc1cc(Oc2ncccc2-c2ccnc(CC)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H19F3N4O2/c1-3-17-13-18(25(35)33-20-8-5-7-19(16-20)27(28,29)30)15-21(14-17)36-26-22(9-6-11-32-26)23-10-12-31-24(4-2)34-23/h1,5-16H,4H2,2H3,(H,33,35)
• InChIKey: FFAFRFGKTZFJPM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 58396664) is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide.

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

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

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

The InChIKey is FFAFRFGKTZFJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c1-3-17-13-18(25(35)33-20-8-5-7-19(16-20)27(28,29)30)15-21(14-17)36-26-22(9-6-11-32-26)23-10-12-31-24(4-2)34-23/h1,5-16H,4H2,2H3,(H,33,35).

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

3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 488.47 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).