2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C26H24F5N5O2 — CID 118378474

About 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118378474) has the molecular formula C26H24F5N5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 118378474
• Molecular Formula: C26H24F5N5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: C/C(=N\Oc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
• InChI: InChI=1S/C26H24F5N5O2/c1-15(35-38-23-8-4-7-22(34-23)26(29,30)31)19-14-32-16(2)33-25(19)17-9-11-36(12-10-17)24(37)13-18-20(27)5-3-6-21(18)28/h3-8,14,17H,9-13H2,1-2H3/b35-15+
• InChIKey: AJIWYYFXGXHJHM-PTEHHBOZSA-N
• XLogP: 5.23
• TPSA: 80.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118378474) is 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is C/C(=N\Oc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1.

What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is AJIWYYFXGXHJHM-PTEHHBOZSA-N. The full InChI is InChI=1S/C26H24F5N5O2/c1-15(35-38-23-8-4-7-22(34-23)26(29,30)31)19-14-32-16(2)33-25(19)17-9-11-36(12-10-17)24(37)13-18-20(27)5-3-6-21(18)28/h3-8,14,17H,9-13H2,1-2H3/b35-15+.

What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 533.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118378474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).