4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

C22H17F6N5O4 — CID 118053557

About 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione

4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (PubChem CID 118053557) has the molecular formula C22H17F6N5O4 and a molecular weight of 529.40 g/mol. Its IUPAC name is 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

Molecular Properties

• Compound Name: 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• PubChem CID: 118053557
• Molecular Formula: C22H17F6N5O4
• Molecular Weight: 529.40 g/mol
• Exact Mass: 529.12
• IUPAC Name: 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
• SMILES: Cc1cc(C2=NOC(c3cncnc3)(C(F)(F)F)C2)ccc1C(=O)N1CC(=O)N(CC(F)(F)F)C(=O)C1
• InChI: InChI=1S/C22H17F6N5O4/c1-12-4-13(16-5-20(37-31-16,22(26,27)28)14-6-29-11-30-7-14)2-3-15(12)19(36)32-8-17(34)33(18(35)9-32)10-21(23,24)25/h2-4,6-7,11H,5,8-10H2,1H3
• InChIKey: DTYOPUHBAZASIZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 105.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The IUPAC name of 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione (CID 118053557) is 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione.

What is the SMILES notation for 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The canonical SMILES for 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is Cc1cc(C2=NOC(c3cncnc3)(C(F)(F)F)C2)ccc1C(=O)N1CC(=O)N(CC(F)(F)F)C(=O)C1.

What is the InChIKey of 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

The InChIKey is DTYOPUHBAZASIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O4/c1-12-4-13(16-5-20(37-31-16,22(26,27)28)14-6-29-11-30-7-14)2-3-15(12)19(36)32-8-17(34)33(18(35)9-32)10-21(23,24)25/h2-4,6-7,11H,5,8-10H2,1H3.

What are the key properties of 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione?

4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione has a molecular weight of 529.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methyl-4-[5-pyrimidin-5-yl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione is sourced from PubChem (CID 118053557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).