N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C30H23F3N4O3S — CID 19312293

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312293) has the molecular formula C30H23F3N4O3S and a molecular weight of 576.60 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312293
• Molecular Formula: C30H23F3N4O3S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H23F3N4O3S/c31-30(32,33)22-10-4-11-23(16-22)35-27(38)19-41-25-13-5-12-24(17-25)36-29(40)26(15-20-7-6-14-34-18-20)37-28(39)21-8-2-1-3-9-21/h1-18H,19H2,(H,35,38)(H,36,40)(H,37,39)/b26-15-
• InChIKey: HUYUWCGPUAKHTI-YSMPRRRNSA-N
• XLogP: 6.24
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	6.24
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)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312293) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is HUYUWCGPUAKHTI-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H23F3N4O3S/c31-30(32,33)22-10-4-11-23(16-22)35-27(38)19-41-25-13-5-12-24(17-25)36-29(40)26(15-20-7-6-14-34-18-20)37-28(39)21-8-2-1-3-9-21/h1-18H,19H2,(H,35,38)(H,36,40)(H,37,39)/b26-15-.

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 576.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).