2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone

C25H23F5N6O3 — CID 154229486

About 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 154229486) has the molecular formula C25H23F5N6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 154229486
• Molecular Formula: C25H23F5N6O3
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: Cc1ncc(C(CO)=NOc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C25H23F5N6O3/c1-14-32-12-17(20(13-37)35-39-21-5-8-31-24(34-21)25(28,29)30)23(33-14)15-6-9-36(10-7-15)22(38)11-16-18(26)3-2-4-19(16)27/h2-5,8,12,15,37H,6-7,9-11,13H2,1H3
• InChIKey: BGBPQSPPVXESJO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone (CID 154229486) is 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1ncc(C(CO)=NOc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.

What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is BGBPQSPPVXESJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N6O3/c1-14-32-12-17(20(13-37)35-39-21-5-8-31-24(34-21)25(28,29)30)23(33-14)15-6-9-36(10-7-15)22(38)11-16-18(26)3-2-4-19(16)27/h2-5,8,12,15,37H,6-7,9-11,13H2,1H3.

What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone?

2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 550.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).