5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide

C21H16BrF3N2O4 — CID 55851418

About 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide (PubChem CID 55851418) has the molecular formula C21H16BrF3N2O4 and a molecular weight of 497.27 g/mol. Its IUPAC name is 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide
• PubChem CID: 55851418
• Molecular Formula: C21H16BrF3N2O4
• Molecular Weight: 497.27 g/mol
• Exact Mass: 496.02
• IUPAC Name: 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)Nc1cccc(OCC(F)(F)F)c1
• InChI: InChI=1S/C21H16BrF3N2O4/c22-18-9-8-17(31-18)20(29)27-14-6-4-13(5-7-14)10-19(28)26-15-2-1-3-16(11-15)30-12-21(23,24)25/h1-9,11H,10,12H2,(H,26,28)(H,27,29)
• InChIKey: DHBFUXPHYJTWPP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.27
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide (CID 55851418) is 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide is O=C(Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)Nc1cccc(OCC(F)(F)F)c1.

What is the InChIKey of 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide?

The InChIKey is DHBFUXPHYJTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N2O4/c22-18-9-8-17(31-18)20(29)27-14-6-4-13(5-7-14)10-19(28)26-15-2-1-3-16(11-15)30-12-21(23,24)25/h1-9,11H,10,12H2,(H,26,28)(H,27,29).

What are the key properties of 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide?

5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide has a molecular weight of 497.27 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-[2-oxo-2-[3-(2,2,2-trifluoroethoxy)anilino]ethyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55851418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).