N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H29ClF3N3O4S — CID 19309943

About N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309943) has the molecular formula C34H29ClF3N3O4S and a molecular weight of 668.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309943
• Molecular Formula: C34H29ClF3N3O4S
• Molecular Weight: 668.14 g/mol
• Exact Mass: 667.15
• IUPAC Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1
• InChI: InChI=1S/C34H29ClF3N3O4S/c1-3-45-26-15-12-22(13-16-26)18-30(41-32(43)23-8-5-4-6-9-23)33(44)39-25-10-7-11-27(20-25)46-21(2)31(42)40-29-19-24(34(36,37)38)14-17-28(29)35/h4-21H,3H2,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b30-18+
• InChIKey: GZMZJXSWEXOFOK-UXHLAJHPSA-N
• XLogP: 8.29
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.14
LogP ≤ 5	8.29
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-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309943) is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-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-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GZMZJXSWEXOFOK-UXHLAJHPSA-N. The full InChI is InChI=1S/C34H29ClF3N3O4S/c1-3-45-26-15-12-22(13-16-26)18-30(41-32(43)23-8-5-4-6-9-23)33(44)39-25-10-7-11-27(20-25)46-21(2)31(42)40-29-19-24(34(36,37)38)14-17-28(29)35/h4-21H,3H2,1-2H3,(H,39,44)(H,40,42)(H,41,43)/b30-18+.

What are the key properties of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 668.14 g/mol, XLogP of 8.29, 11 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-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).