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

C26H23F2NO4 — CID 58347287

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone (PubChem CID 58347287) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone
• PubChem CID: 58347287
• Molecular Formula: C26H23F2NO4
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.16
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(C)O)cc1
• InChI: InChI=1S/C26H23F2NO4/c1-15-3-9-20(29-24(15)18-6-4-17(5-7-18)16(2)30)14-23(31)25(11-12-25)19-8-10-21-22(13-19)33-26(27,28)32-21/h3-10,13,16,30H,11-12,14H2,1-2H3
• InChIKey: LIXUOCYQBZJBPT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone (CID 58347287) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(C)O)cc1.

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

The InChIKey is LIXUOCYQBZJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-15-3-9-20(29-24(15)18-6-4-17(5-7-18)16(2)30)14-23(31)25(11-12-25)19-8-10-21-22(13-19)33-26(27,28)32-21/h3-10,13,16,30H,11-12,14H2,1-2H3.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone has a molecular weight of 451.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(1-hydroxyethyl)phenyl]-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).