N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H28F7N3O5S — CID 19308178

About N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19308178) has the molecular formula C39H28F7N3O5S and a molecular weight of 783.72 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19308178
• Molecular Formula: C39H28F7N3O5S
• Molecular Weight: 783.72 g/mol
• Exact Mass: 783.16
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)c2)c1
• InChI: InChI=1S/C39H28F7N3O5S/c1-53-25-16-17-28(54-2)23(18-25)19-27(48-36(50)22-12-7-4-8-13-22)37(51)47-24-14-9-15-26(20-24)55-35(21-10-5-3-6-11-21)38(52)49-34-32(42)30(40)29(39(44,45)46)31(41)33(34)43/h3-20,35H,1-2H3,(H,47,51)(H,48,50)(H,49,52)/b27-19+
• InChIKey: CKCITPJHGOWVSD-ZXVVBBHZSA-N
• XLogP: 9.16
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.72
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19308178) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is CKCITPJHGOWVSD-ZXVVBBHZSA-N. The full InChI is InChI=1S/C39H28F7N3O5S/c1-53-25-16-17-28(54-2)23(18-25)19-27(48-36(50)22-12-7-4-8-13-22)37(51)47-24-14-9-15-26(20-24)55-35(21-10-5-3-6-11-21)38(52)49-34-32(42)30(40)29(39(44,45)46)31(41)33(34)43/h3-20,35H,1-2H3,(H,47,51)(H,48,50)(H,49,52)/b27-19+.

What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 783.72 g/mol, XLogP of 9.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).