2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane

C21H16ClF3N4O2 — CID 144826488

About 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane

2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane (PubChem CID 144826488) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
• PubChem CID: 144826488
• Molecular Formula: C21H16ClF3N4O2
• Molecular Weight: 448.83 g/mol
• Exact Mass: 448.09
• IUPAC Name: 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
• SMILES: CC.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
• InChI: InChI=1S/C19H10ClF3N4O2.C2H6/c20-15-8-24-11(5-14(15)10-6-25-18(26-7-10)19(21,22)23)9-27-16(28)12-3-1-2-4-13(12)17(27)29;1-2/h1-8H,9H2;1-2H3
• InChIKey: YYUACFAYDZXAKC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.83
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?

The IUPAC name of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane (CID 144826488) is 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane.

What is the SMILES notation for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?

The canonical SMILES for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane is CC.O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.

What is the InChIKey of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?

The InChIKey is YYUACFAYDZXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2.C2H6/c20-15-8-24-11(5-14(15)10-6-25-18(26-7-10)19(21,22)23)9-27-16(28)12-3-1-2-4-13(12)17(27)29;1-2/h1-8H,9H2;1-2H3.

What are the key properties of 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?

2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane has a molecular weight of 448.83 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 144826488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).