N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

C32H26F3N3O3S — CID 19715498

About N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19715498) has the molecular formula C32H26F3N3O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19715498
• Molecular Formula: C32H26F3N3O3S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H26F3N3O3S/c1-21(29(39)37-27-15-9-8-14-26(27)32(33,34)35)42-25-18-16-24(17-19-25)36-31(41)28(20-22-10-4-2-5-11-22)38-30(40)23-12-6-3-7-13-23/h2-21H,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-20-
• InChIKey: KJNLNKOIGCWWNZ-RRAHZORUSA-N
• XLogP: 7.23
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	7.23
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-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19715498) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is KJNLNKOIGCWWNZ-RRAHZORUSA-N. The full InChI is InChI=1S/C32H26F3N3O3S/c1-21(29(39)37-27-15-9-8-14-26(27)32(33,34)35)42-25-18-16-24(17-19-25)36-31(41)28(20-22-10-4-2-5-11-22)38-30(40)23-12-6-3-7-13-23/h2-21H,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-20-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 589.64 g/mol, XLogP of 7.23, 9 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-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).