2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide

C27H23F4N3O3 — CID 149460175

About 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 149460175) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 149460175
• Molecular Formula: C27H23F4N3O3
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOC1=CC(c2ccc(CC(=O)Nc3cc(-c4cnn(C)c4)cc(C(F)(F)F)c3)c(F)c2)=CCC1=O
• InChI: InChI=1S/C27H23F4N3O3/c1-3-37-25-11-17(6-7-24(25)35)16-4-5-18(23(28)10-16)12-26(36)33-22-9-19(20-14-32-34(2)15-20)8-21(13-22)27(29,30)31/h4-6,8-11,13-15H,3,7,12H2,1-2H3,(H,33,36)
• InChIKey: YZIVRURDDUYVNK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	5.70
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-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 149460175) is 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide is CCOC1=CC(c2ccc(CC(=O)Nc3cc(-c4cnn(C)c4)cc(C(F)(F)F)c3)c(F)c2)=CCC1=O.

What is the InChIKey of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YZIVRURDDUYVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-3-37-25-11-17(6-7-24(25)35)16-4-5-18(23(28)10-16)12-26(36)33-22-9-19(20-14-32-34(2)15-20)8-21(13-22)27(29,30)31/h4-6,8-11,13-15H,3,7,12H2,1-2H3,(H,33,36).

What are the key properties of 2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide?

2-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 513.49 g/mol, XLogP of 5.70, 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-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 149460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).