N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

C37H28F3N3O3S — CID 19304949

About N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304949) has the molecular formula C37H28F3N3O3S and a molecular weight of 651.71 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304949
• Molecular Formula: C37H28F3N3O3S
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.18
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H28F3N3O3S/c38-37(39,40)28-18-10-19-29(23-28)42-36(46)33(26-14-6-2-7-15-26)47-31-21-11-20-30(24-31)41-35(45)32(22-25-12-4-1-5-13-25)43-34(44)27-16-8-3-9-17-27/h1-24,33H,(H,41,45)(H,42,46)(H,43,44)/b32-22-
• InChIKey: NCAGIXXAPSVMMB-JDCMOKTRSA-N
• XLogP: 8.59
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19304949) is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is NCAGIXXAPSVMMB-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H28F3N3O3S/c38-37(39,40)28-18-10-19-29(23-28)42-36(46)33(26-14-6-2-7-15-26)47-31-21-11-20-30(24-31)41-35(45)32(22-25-12-4-1-5-13-25)43-34(44)27-16-8-3-9-17-27/h1-24,33H,(H,41,45)(H,42,46)(H,43,44)/b32-22-.

What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 651.71 g/mol, XLogP of 8.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).