N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H26F3N3O3S — CID 19311429

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311429) has the molecular formula C35H26F3N3O3S and a molecular weight of 625.67 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311429
• Molecular Formula: C35H26F3N3O3S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.16
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C35H26F3N3O3S/c36-35(37,38)26-14-7-15-27(20-26)39-32(42)22-45-29-17-8-16-28(21-29)40-34(44)31(41-33(43)24-10-2-1-3-11-24)19-25-13-6-12-23-9-4-5-18-30(23)25/h1-21H,22H2,(H,39,42)(H,40,44)(H,41,43)/b31-19+
• InChIKey: VBBIWISSEQQASM-ZCTHSVRISA-N
• XLogP: 8.00
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	8.00
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-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311429) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is VBBIWISSEQQASM-ZCTHSVRISA-N. The full InChI is InChI=1S/C35H26F3N3O3S/c36-35(37,38)26-14-7-15-27(20-26)39-32(42)22-45-29-17-8-16-28(21-29)40-34(44)31(41-33(43)24-10-2-1-3-11-24)19-25-13-6-12-23-9-4-5-18-30(23)25/h1-21H,22H2,(H,39,42)(H,40,44)(H,41,43)/b31-19+.

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

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 625.67 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).