2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide

C24H16F8N2O2S — CID 18904017

About 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide

2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18904017) has the molecular formula C24H16F8N2O2S and a molecular weight of 548.46 g/mol. Its IUPAC name is 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18904017
• Molecular Formula: C24H16F8N2O2S
• Molecular Weight: 548.46 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C24H16F8N2O2S/c1-2-15(23(36)34-21-19(28)17(26)16(24(30,31)32)18(27)20(21)29)37-12-7-5-6-11(10-12)33-22(35)13-8-3-4-9-14(13)25/h3-10,15H,2H2,1H3,(H,33,35)(H,34,36)
• InChIKey: ZEPDPFZYYUDMDP-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide (CID 18904017) is 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is ZEPDPFZYYUDMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F8N2O2S/c1-2-15(23(36)34-21-19(28)17(26)16(24(30,31)32)18(27)20(21)29)37-12-7-5-6-11(10-12)33-22(35)13-8-3-4-9-14(13)25/h3-10,15H,2H2,1H3,(H,33,35)(H,34,36).

What are the key properties of 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide?

2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 548.46 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).