N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C35H24F4N4O3S — CID 19312497

About N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312497) has the molecular formula C35H24F4N4O3S and a molecular weight of 656.66 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312497
• Molecular Formula: C35H24F4N4O3S
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.15
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H24F4N4O3S/c36-26-19-27(37)30(39)31(29(26)38)43-35(46)32(22-10-3-1-4-11-22)47-25-15-7-14-24(18-25)41-34(45)28(17-21-9-8-16-40-20-21)42-33(44)23-12-5-2-6-13-23/h1-20,32H,(H,41,45)(H,42,44)(H,43,46)/b28-17-
• InChIKey: ILOFRIAHDLJDHB-QRQIAZFYSA-N
• XLogP: 7.52
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312497) is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)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-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is ILOFRIAHDLJDHB-QRQIAZFYSA-N. The full InChI is InChI=1S/C35H24F4N4O3S/c36-26-19-27(37)30(39)31(29(26)38)43-35(46)32(22-10-3-1-4-11-22)47-25-15-7-14-24(18-25)41-34(45)28(17-21-9-8-16-40-20-21)42-33(44)23-12-5-2-6-13-23/h1-20,32H,(H,41,45)(H,42,44)(H,43,46)/b28-17-.

What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 656.66 g/mol, XLogP of 7.52, 10 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-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).