1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen

C27H21F8NO4 — CID 159243443

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen (PubChem CID 159243443) has the molecular formula C27H21F8NO4 and a molecular weight of 575.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen
• PubChem CID: 159243443
• Molecular Formula: C27H21F8NO4
• Molecular Weight: 575.45 g/mol
• Exact Mass: 575.13
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1.[H][H]
• InChI: InChI=1S/C27H19F8NO4.H2/c1-14-5-7-18(13-21(37)23(9-10-23)16-6-8-19-20(12-16)40-27(34,35)39-19)36-22(14)15-3-2-4-17(11-15)24(38,25(28,29)30)26(31,32)33;/h2-8,11-12,38H,9-10,13H2,1H3;1H
• InChIKey: KUJOKWPDTLGODD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	6.78
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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen (CID 159243443) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1.[H][H].

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

The InChIKey is KUJOKWPDTLGODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F8NO4.H2/c1-14-5-7-18(13-21(37)23(9-10-23)16-6-8-19-20(12-16)40-27(34,35)39-19)36-22(14)15-3-2-4-17(11-15)24(38,25(28,29)30)26(31,32)33;/h2-8,11-12,38H,9-10,13H2,1H3;1H.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen has a molecular weight of 575.45 g/mol, XLogP of 6.78, 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-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-2-pyridinyl]ethanone;molecular hydrogen is sourced from PubChem (CID 159243443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).