4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide

C23H20F3N5O4 — CID 121078838

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide (PubChem CID 121078838) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide
• PubChem CID: 121078838
• Molecular Formula: C23H20F3N5O4
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.15
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide
• SMILES: Cn1c(-c2cccc(C(F)(F)F)c2)nn(CCNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1=O
• InChI: InChI=1S/C23H20F3N5O4/c1-29-20(15-3-2-4-16(13-15)23(24,25)26)28-30(22(29)35)12-11-27-21(34)14-5-7-17(8-6-14)31-18(32)9-10-19(31)33/h2-8,13H,9-12H2,1H3,(H,27,34)
• InChIKey: GNCDTUUUQDVKCD-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide (CID 121078838) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide is Cn1c(-c2cccc(C(F)(F)F)c2)nn(CCNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1=O.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide?

The InChIKey is GNCDTUUUQDVKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-29-20(15-3-2-4-16(13-15)23(24,25)26)28-30(22(29)35)12-11-27-21(34)14-5-7-17(8-6-14)31-18(32)9-10-19(31)33/h2-8,13H,9-12H2,1H3,(H,27,34).

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide has a molecular weight of 487.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 121078838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).