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

C33H27F4N3O3S — CID 19310637

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

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310637) has the molecular formula C33H27F4N3O3S and a molecular weight of 621.66 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19310637
• Molecular Formula: C33H27F4N3O3S
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.17
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H27F4N3O3S/c1-2-29(32(43)39-25-11-6-10-23(19-25)33(35,36)37)44-27-13-7-12-26(20-27)38-31(42)28(18-21-14-16-24(34)17-15-21)40-30(41)22-8-4-3-5-9-22/h3-20,29H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b28-18-
• InChIKey: NGBZPTSFTLKNJP-VEILYXNESA-N
• XLogP: 7.76
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	7.76
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)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310637) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is NGBZPTSFTLKNJP-VEILYXNESA-N. The full InChI is InChI=1S/C33H27F4N3O3S/c1-2-29(32(43)39-25-11-6-10-23(19-25)33(35,36)37)44-27-13-7-12-26(20-27)38-31(42)28(18-21-14-16-24(34)17-15-21)40-30(41)22-8-4-3-5-9-22/h3-20,29H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b28-18-.

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

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 621.66 g/mol, XLogP of 7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).