2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione

C32H24F3N3O6S — CID 146642921

About 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione

2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione (PubChem CID 146642921) has the molecular formula C32H24F3N3O6S and a molecular weight of 635.62 g/mol. Its IUPAC name is 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione
• PubChem CID: 146642921
• Molecular Formula: C32H24F3N3O6S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.13
• IUPAC Name: 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione
• SMILES: O=C(Cn1cc(S(=O)(=O)N2CCCC2)cc(N2C(=O)c3ccccc3C2=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C32H24F3N3O6S/c33-32(34,35)23-7-5-6-22(16-23)20-10-12-21(13-11-20)28(39)19-36-18-24(45(43,44)37-14-3-4-15-37)17-27(31(36)42)38-29(40)25-8-1-2-9-26(25)30(38)41/h1-2,5-13,16-18H,3-4,14-15,19H2
• InChIKey: BGBWZKHZRHQXGC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 113.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
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 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione (CID 146642921) is 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione is O=C(Cn1cc(S(=O)(=O)N2CCCC2)cc(N2C(=O)c3ccccc3C2=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?

The InChIKey is BGBWZKHZRHQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O6S/c33-32(34,35)23-7-5-6-22(16-23)20-10-12-21(13-11-20)28(39)19-36-18-24(45(43,44)37-14-3-4-15-37)17-27(31(36)42)38-29(40)25-8-1-2-9-26(25)30(38)41/h1-2,5-13,16-18H,3-4,14-15,19H2.

What are the key properties of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?

2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione has a molecular weight of 635.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 146642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).