N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C34H26F7N3O3S — CID 19313290

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19313290) has the molecular formula C34H26F7N3O3S and a molecular weight of 689.65 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19313290
• Molecular Formula: C34H26F7N3O3S
• Molecular Weight: 689.65 g/mol
• Exact Mass: 689.16
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C34H26F7N3O3S/c1-3-24(33(47)44-30-28(37)26(35)25(34(39,40)41)27(36)29(30)38)48-22-15-9-14-21(17-22)42-32(46)23(16-20-13-8-7-10-18(20)2)43-31(45)19-11-5-4-6-12-19/h4-17,24H,3H2,1-2H3,(H,42,46)(H,43,45)(H,44,47)/b23-16-
• InChIKey: FPTMBHYOFIJEOS-KQWNVCNZSA-N
• XLogP: 8.49
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19313290) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

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

The InChIKey is FPTMBHYOFIJEOS-KQWNVCNZSA-N. The full InChI is InChI=1S/C34H26F7N3O3S/c1-3-24(33(47)44-30-28(37)26(35)25(34(39,40)41)27(36)29(30)38)48-22-15-9-14-21(17-22)42-32(46)23(16-20-13-8-7-10-18(20)2)43-31(45)19-11-5-4-6-12-19/h4-17,24H,3H2,1-2H3,(H,42,46)(H,43,45)(H,44,47)/b23-16-.

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

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 689.65 g/mol, XLogP of 8.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).