N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H26F7N3O3S — CID 19311562

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311562) has the molecular formula C37H26F7N3O3S and a molecular weight of 725.69 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311562
• Molecular Formula: C37H26F7N3O3S
• Molecular Weight: 725.69 g/mol
• Exact Mass: 725.16
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C37H26F7N3O3S/c1-2-27(36(50)47-33-31(40)29(38)28(37(42,43)44)30(39)32(33)41)51-24-16-9-15-23(19-24)45-35(49)26(46-34(48)21-11-4-3-5-12-21)18-22-14-8-13-20-10-6-7-17-25(20)22/h3-19,27H,2H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b26-18+
• InChIKey: BLCRRUHHLDRZIX-NLRVBDNBSA-N
• XLogP: 9.33
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311562) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is BLCRRUHHLDRZIX-NLRVBDNBSA-N. The full InChI is InChI=1S/C37H26F7N3O3S/c1-2-27(36(50)47-33-31(40)29(38)28(37(42,43)44)30(39)32(33)41)51-24-16-9-15-23(19-24)45-35(49)26(46-34(48)21-11-4-3-5-12-21)18-22-14-8-13-20-10-6-7-17-25(20)22/h3-19,27H,2H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b26-18+.

What are the key properties of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 725.69 g/mol, XLogP of 9.33, 10 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-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).