N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H25F4N3O3S — CID 19310492

About N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310492) has the molecular formula C32H25F4N3O3S and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19310492
• Molecular Formula: C32H25F4N3O3S
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.16
• IUPAC Name: N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H25F4N3O3S/c1-20(29(40)38-27-13-6-5-12-26(27)32(34,35)36)43-25-11-7-10-24(19-25)37-31(42)28(18-21-14-16-23(33)17-15-21)39-30(41)22-8-3-2-4-9-22/h2-20H,1H3,(H,37,42)(H,38,40)(H,39,41)/b28-18+
• InChIKey: ZROAYUGEPYSSOO-MTDXEUNCSA-N
• XLogP: 7.37
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.37
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-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310492) is N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is ZROAYUGEPYSSOO-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H25F4N3O3S/c1-20(29(40)38-27-13-6-5-12-26(27)32(34,35)36)43-25-11-7-10-24(19-25)37-31(42)28(18-21-14-16-23(33)17-15-21)39-30(41)22-8-3-2-4-9-22/h2-20H,1H3,(H,37,42)(H,38,40)(H,39,41)/b28-18+.

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

N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 607.63 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).