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

C26H20ClF3N2O2 — CID 42880476

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

2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 42880476) has the molecular formula C26H20ClF3N2O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 42880476
• Molecular Formula: C26H20ClF3N2O2
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.12
• IUPAC Name: 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(C(Cl)c1ccccc1)N1CCCC1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1
• InChI: InChI=1S/C26H20ClF3N2O2/c27-23(16-7-2-1-3-8-16)25(33)32-14-6-11-21(32)24-31-20-15-17(12-13-22(20)34-24)18-9-4-5-10-19(18)26(28,29)30/h1-5,7-10,12-13,15,21,23H,6,11,14H2
• InChIKey: NRHNXXVIJMGNKG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone (CID 42880476) is 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(C(Cl)c1ccccc1)N1CCCC1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1.

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

The InChIKey is NRHNXXVIJMGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O2/c27-23(16-7-2-1-3-8-16)25(33)32-14-6-11-21(32)24-31-20-15-17(12-13-22(20)34-24)18-9-4-5-10-19(18)26(28,29)30/h1-5,7-10,12-13,15,21,23H,6,11,14H2.

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

2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 484.91 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-2-phenyl-1-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 42880476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).