1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one

C21H18F3N3O3 — CID 97084517

About 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one

1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one (PubChem CID 97084517) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
• PubChem CID: 97084517
• Molecular Formula: C21H18F3N3O3
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
• SMILES: O=C(Cn1c(=O)cnc2ccccc21)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H18F3N3O3/c22-21(23,24)14-5-3-4-13(8-14)18-9-15(28)11-26(18)20(30)12-27-17-7-2-1-6-16(17)25-10-19(27)29/h1-8,10,15,18,28H,9,11-12H2/t15-,18+/m1/s1
• InChIKey: DEWDVTUBGUBANJ-QAPCUYQASA-N
• XLogP: 2.75
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one?

The IUPAC name of 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one (CID 97084517) is 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one.

What is the SMILES notation for 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one?

The canonical SMILES for 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one is O=C(Cn1c(=O)cnc2ccccc21)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one?

The InChIKey is DEWDVTUBGUBANJ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)14-5-3-4-13(8-14)18-9-15(28)11-26(18)20(30)12-27-17-7-2-1-6-16(17)25-10-19(27)29/h1-8,10,15,18,28H,9,11-12H2/t15-,18+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one?

1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one has a molecular weight of 417.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one is sourced from PubChem (CID 97084517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).