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

C19H12ClF4N3OS — CID 2231260

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

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 2231260) has the molecular formula C19H12ClF4N3OS and a molecular weight of 441.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
• PubChem CID: 2231260
• Molecular Formula: C19H12ClF4N3OS
• Molecular Weight: 441.84 g/mol
• Exact Mass: 441.03
• IUPAC Name: 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(F)cc1
• InChI: InChI=1S/C19H12ClF4N3OS/c20-12-3-1-11(2-4-12)15-9-16(19(22,23)24)27-18(26-15)29-10-17(28)25-14-7-5-13(21)6-8-14/h1-9H,10H2,(H,25,28)
• InChIKey: URSZEDBUKHOVET-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.84
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 2231260) is 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(F)cc1.

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

The InChIKey is URSZEDBUKHOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3OS/c20-12-3-1-11(2-4-12)15-9-16(19(22,23)24)27-18(26-15)29-10-17(28)25-14-7-5-13(21)6-8-14/h1-9H,10H2,(H,25,28).

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

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 441.84 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2231260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).