N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H31ClF3N3O4S — CID 19309799

About N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309799) has the molecular formula C35H31ClF3N3O4S and a molecular weight of 682.16 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309799
• Molecular Formula: C35H31ClF3N3O4S
• Molecular Weight: 682.16 g/mol
• Exact Mass: 681.17
• IUPAC Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
• InChI: InChI=1S/C35H31ClF3N3O4S/c1-3-31(34(45)41-28-20-24(35(37,38)39)17-18-27(28)36)47-26-15-10-14-25(21-26)40-33(44)29(42-32(43)22-11-6-5-7-12-22)19-23-13-8-9-16-30(23)46-4-2/h5-21,31H,3-4H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b29-19+
• InChIKey: FVFVLAQXVGJOCK-VUTHCHCSSA-N
• XLogP: 8.68
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.16
LogP ≤ 5	8.68
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-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309799) is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.

What is the InChIKey of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FVFVLAQXVGJOCK-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H31ClF3N3O4S/c1-3-31(34(45)41-28-20-24(35(37,38)39)17-18-27(28)36)47-26-15-10-14-25(21-26)40-33(44)29(42-32(43)22-11-6-5-7-12-22)19-23-13-8-9-16-30(23)46-4-2/h5-21,31H,3-4H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b29-19+.

What are the key properties of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.16 g/mol, XLogP of 8.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).