N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C30H22ClF3N4O3S — CID 19312319

About N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312319) has the molecular formula C30H22ClF3N4O3S and a molecular weight of 611.05 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312319
• Molecular Formula: C30H22ClF3N4O3S
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.11
• IUPAC Name: N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C30H22ClF3N4O3S/c31-24-12-11-21(30(32,33)34)15-25(24)37-27(39)18-42-23-10-4-9-22(16-23)36-29(41)26(14-19-6-5-13-35-17-19)38-28(40)20-7-2-1-3-8-20/h1-17H,18H2,(H,36,41)(H,37,39)(H,38,40)/b26-14-
• InChIKey: WMQFSDBZFNTOPA-WGARJPEWSA-N
• XLogP: 6.89
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	6.89
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-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312319) is N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is WMQFSDBZFNTOPA-WGARJPEWSA-N. The full InChI is InChI=1S/C30H22ClF3N4O3S/c31-24-12-11-21(30(32,33)34)15-25(24)37-27(39)18-42-23-10-4-9-22(16-23)36-29(41)26(14-19-6-5-13-35-17-19)38-28(40)20-7-2-1-3-8-20/h1-17H,18H2,(H,36,41)(H,37,39)(H,38,40)/b26-14-.

What are the key properties of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 611.05 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).