2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone

C26H27F3N2O3 — CID 59026452

About 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 59026452) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 59026452
• Molecular Formula: C26H27F3N2O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C[C@@H](C)N(C(=O)C(F)(F)F)C2)c1
• InChI: InChI=1S/C26H27F3N2O3/c1-17-13-20(16-31(17)25(32)26(27,28)29)14-19-7-6-10-22(15-19)33-12-11-23-18(2)34-24(30-23)21-8-4-3-5-9-21/h3-10,15,17,20H,11-14,16H2,1-2H3/t17-,20-/m1/s1
• InChIKey: DJVTUKLTQKCMAP-YLJYHZDGSA-N
• XLogP: 5.61
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 59026452) is 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C[C@@H](C)N(C(=O)C(F)(F)F)C2)c1.

What is the InChIKey of 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is DJVTUKLTQKCMAP-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-17-13-20(16-31(17)25(32)26(27,28)29)14-19-7-6-10-22(15-19)33-12-11-23-18(2)34-24(30-23)21-8-4-3-5-9-21/h3-10,15,17,20H,11-14,16H2,1-2H3/t17-,20-/m1/s1.

What are the key properties of 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone?

2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 472.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59026452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).