2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C27H23F2NO4 — CID 58347086

About 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347086) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 58347086
• Molecular Formula: C27H23F2NO4
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: CC(=O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C
• InChI: InChI=1S/C27H23F2NO4/c1-15-4-6-18(12-21(15)17(3)31)25-16(2)5-8-20(30-25)14-24(32)26(10-11-26)19-7-9-22-23(13-19)34-27(28,29)33-22/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: XIFMLQGPFZDBEH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347086) is 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C.

What is the InChIKey of 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is XIFMLQGPFZDBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-15-4-6-18(12-21(15)17(3)31)25-16(2)5-8-20(30-25)14-24(32)26(10-11-26)19-7-9-22-23(13-19)34-27(28,29)33-22/h4-9,12-13H,10-11,14H2,1-3H3.

What are the key properties of 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 463.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).