[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C24H18F3NO5 — CID 2126354

About [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2126354) has the molecular formula C24H18F3NO5 and a molecular weight of 457.40 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 2126354
• Molecular Formula: C24H18F3NO5
• Molecular Weight: 457.40 g/mol
• Exact Mass: 457.11
• IUPAC Name: [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C24H18F3NO5/c25-24(26,27)16-9-6-10-17(13-16)28-22(29)21(15-7-2-1-3-8-15)33-23(30)20-14-31-18-11-4-5-12-19(18)32-20/h1-13,20-21H,14H2,(H,28,29)/t20-,21+/m0/s1
• InChIKey: HIEAEWYQYMCPPT-LEWJYISDSA-N
• XLogP: 4.77
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.40
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2126354) is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)[C@@H]1COc2ccccc2O1.

What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is HIEAEWYQYMCPPT-LEWJYISDSA-N. The full InChI is InChI=1S/C24H18F3NO5/c25-24(26,27)16-9-6-10-17(13-16)28-22(29)21(15-7-2-1-3-8-15)33-23(30)20-14-31-18-11-4-5-12-19(18)32-20/h1-13,20-21H,14H2,(H,28,29)/t20-,21+/m0/s1.

What are the key properties of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 457.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2126354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).