2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

C20H14ClF3N4O4S — CID 2982244

About 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 2982244) has the molecular formula C20H14ClF3N4O4S and a molecular weight of 498.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 2982244
• Molecular Formula: C20H14ClF3N4O4S
• Molecular Weight: 498.87 g/mol
• Exact Mass: 498.04
• IUPAC Name: 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H14ClF3N4O4S/c1-32-13-6-7-14(16(8-13)28(30)31)25-18(29)10-33-19-26-15(9-17(27-19)20(22,23)24)11-2-4-12(21)5-3-11/h2-9H,10H2,1H3,(H,25,29)
• InChIKey: UWYNYWKILQBBTI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.87
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (CID 2982244) is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is UWYNYWKILQBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O4S/c1-32-13-6-7-14(16(8-13)28(30)31)25-18(29)10-33-19-26-15(9-17(27-19)20(22,23)24)11-2-4-12(21)5-3-11/h2-9H,10H2,1H3,(H,25,29).

What are the key properties of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 498.87 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 2982244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).