2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide

C24H25F4N3O3 — CID 147417432

About 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide (PubChem CID 147417432) has the molecular formula C24H25F4N3O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
• PubChem CID: 147417432
• Molecular Formula: C24H25F4N3O3
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
• SMILES: CCOC1=CC(c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)nn3C)c(F)c2)=CCC1=O
• InChI: InChI=1S/C24H25F4N3O3/c1-5-34-19-11-15(8-9-18(19)32)14-6-7-16(17(25)10-14)12-22(33)29-21-13-20(30-31(21)4)23(2,3)24(26,27)28/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,29,33)
• InChIKey: DRURPFDWRRLVKX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?

The IUPAC name of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide (CID 147417432) is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide is CCOC1=CC(c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)nn3C)c(F)c2)=CCC1=O.

What is the InChIKey of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?

The InChIKey is DRURPFDWRRLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O3/c1-5-34-19-11-15(8-9-18(19)32)14-6-7-16(17(25)10-14)12-22(33)29-21-13-20(30-31(21)4)23(2,3)24(26,27)28/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,29,33).

What are the key properties of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 479.47 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 147417432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).