N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C38H30F3N3O4S — CID 22186966

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

N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22186966) has the molecular formula C38H30F3N3O4S and a molecular weight of 681.74 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22186966
• Molecular Formula: C38H30F3N3O4S
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.19
• IUPAC Name: N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H30F3N3O4S/c1-48-31-17-8-10-25(22-31)23-33(44-35(45)27-13-6-3-7-14-27)36(46)42-29-18-20-32(21-19-29)49-34(26-11-4-2-5-12-26)37(47)43-30-16-9-15-28(24-30)38(39,40)41/h2-24,34H,1H3,(H,42,46)(H,43,47)(H,44,45)/b33-23-
• InChIKey: KFSMVHIGMQXOIH-SNCSUOKWSA-N
• XLogP: 8.60
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22186966) is N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3)cc2)c1.

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

The InChIKey is KFSMVHIGMQXOIH-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H30F3N3O4S/c1-48-31-17-8-10-25(22-31)23-33(44-35(45)27-13-6-3-7-14-27)36(46)42-29-18-20-32(21-19-29)49-34(26-11-4-2-5-12-26)37(47)43-30-16-9-15-28(24-30)38(39,40)41/h2-24,34H,1H3,(H,42,46)(H,43,47)(H,44,45)/b33-23-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 681.74 g/mol, XLogP of 8.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).