N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide

C26H15F7N2O3S — CID 18904665

About N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide

N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904665) has the molecular formula C26H15F7N2O3S and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 18904665
• Molecular Formula: C26H15F7N2O3S
• Molecular Weight: 568.47 g/mol
• Exact Mass: 568.07
• IUPAC Name: N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)c1ccco1
• InChI: InChI=1S/C26H15F7N2O3S/c27-18-17(26(31,32)33)19(28)21(30)22(20(18)29)35-25(37)23(13-6-2-1-3-7-13)39-15-9-4-8-14(12-15)34-24(36)16-10-5-11-38-16/h1-12,23H,(H,34,36)(H,35,37)
• InChIKey: BWAZCDOJBYJVFA-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide (CID 18904665) is N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)c1ccco1.

What is the InChIKey of N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide?

The InChIKey is BWAZCDOJBYJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F7N2O3S/c27-18-17(26(31,32)33)19(28)21(30)22(20(18)29)35-25(37)23(13-6-2-1-3-7-13)39-15-9-4-8-14(12-15)34-24(36)16-10-5-11-38-16/h1-12,23H,(H,34,36)(H,35,37).

What are the key properties of N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide?

N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 568.47 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).