2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide

C19H12F6N4O5S — CID 1152611

About 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 1152611) has the molecular formula C19H12F6N4O5S and a molecular weight of 522.38 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide
• PubChem CID: 1152611
• Molecular Formula: C19H12F6N4O5S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 522.04
• IUPAC Name: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide
• SMILES: O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H12F6N4O5S/c20-18(21,22)9-34-12-5-10(4-11(6-12)29(31)32)26-16(30)8-35-17-27-13(14-2-1-3-33-14)7-15(28-17)19(23,24)25/h1-7H,8-9H2,(H,26,30)
• InChIKey: PSDSXSFBNZETDV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide?

The IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 1152611) is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide is O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide?

The InChIKey is PSDSXSFBNZETDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O5S/c20-18(21,22)9-34-12-5-10(4-11(6-12)29(31)32)26-16(30)8-35-17-27-13(14-2-1-3-33-14)7-15(28-17)19(23,24)25/h1-7H,8-9H2,(H,26,30).

What are the key properties of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide?

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 522.38 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 1152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).