2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone

C26H21F3N2O3 — CID 93015781

About 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 93015781) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 93015781
• Molecular Formula: C26H21F3N2O3
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(COc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1
• InChI: InChI=1S/C26H21F3N2O3/c27-26(28,29)20-10-5-4-9-19(20)17-12-13-23-21(15-17)30-25(34-23)22-11-6-14-31(22)24(32)16-33-18-7-2-1-3-8-18/h1-5,7-10,12-13,15,22H,6,11,14,16H2/t22-/m1/s1
• InChIKey: ORRPLJNNXJUMSM-JOCHJYFZSA-N
• XLogP: 6.26
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (CID 93015781) is 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1.

What is the InChIKey of 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ORRPLJNNXJUMSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)20-10-5-4-9-19(20)17-12-13-23-21(15-17)30-25(34-23)22-11-6-14-31(22)24(32)16-33-18-7-2-1-3-8-18/h1-5,7-10,12-13,15,22H,6,11,14,16H2/t22-/m1/s1.

What are the key properties of 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone?

2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 466.46 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-1-[(2R)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 93015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).