2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone

C25H22F4N2O3 — CID 134257814

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone (PubChem CID 134257814) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
• PubChem CID: 134257814
• Molecular Formula: C25H22F4N2O3
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
• SMILES: O=C(CC1c2c(F)cccc2-c2cncn21)C1(O)CCC(c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H22F4N2O3/c26-19-3-1-2-18-21-13-30-14-31(21)20(23(18)19)12-22(32)24(33)10-8-16(9-11-24)15-4-6-17(7-5-15)34-25(27,28)29/h1-7,13-14,16,20,33H,8-12H2
• InChIKey: JAVJFRNTEWLRKX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone?

The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone (CID 134257814) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone.

What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone?

The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone is O=C(CC1c2c(F)cccc2-c2cncn21)C1(O)CCC(c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone?

The InChIKey is JAVJFRNTEWLRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c26-19-3-1-2-18-21-13-30-14-31(21)20(23(18)19)12-22(32)24(33)10-8-16(9-11-24)15-4-6-17(7-5-15)34-25(27,28)29/h1-7,13-14,16,20,33H,8-12H2.

What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone?

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone has a molecular weight of 474.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone is sourced from PubChem (CID 134257814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).