(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

C26H29F3N4O5S — CID 67410233

About (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67410233) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
• PubChem CID: 67410233
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
• SMILES: CC(C)c1ccc(CNC(=O)[C@H]2CN(C3CC(=O)NC3=O)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H29F3N4O5S/c1-16(2)18-5-3-17(4-6-18)14-30-24(35)22-15-32(21-13-23(34)31-25(21)36)11-12-33(22)39(37,38)20-9-7-19(8-10-20)26(27,28)29/h3-10,16,21-22H,11-15H2,1-2H3,(H,30,35)(H,31,34,36)/t21?,22-/m1/s1
• InChIKey: SEJGRSOPYGYFHP-FOIFJWKZSA-N
• XLogP: 2.24
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?

The IUPAC name of (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (CID 67410233) is (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?

The canonical SMILES for (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CN(C3CC(=O)NC3=O)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?

The InChIKey is SEJGRSOPYGYFHP-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c1-16(2)18-5-3-17(4-6-18)14-30-24(35)22-15-32(21-13-23(34)31-25(21)36)11-12-33(22)39(37,38)20-9-7-19(8-10-20)26(27,28)29/h3-10,16,21-22H,11-15H2,1-2H3,(H,30,35)(H,31,34,36)/t21?,22-/m1/s1.

What are the key properties of (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?

(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67410233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).