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

C38H26F7N3O3S — CID 19312570

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

N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312570) has the molecular formula C38H26F7N3O3S and a molecular weight of 737.70 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312570
• Molecular Formula: C38H26F7N3O3S
• Molecular Weight: 737.70 g/mol
• Exact Mass: 737.16
• IUPAC Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C38H26F7N3O3S/c1-21(35(49)48-34-32(41)30(39)29(38(43,44)45)31(40)33(34)42)52-27-14-8-13-26(20-27)46-37(51)28(47-36(50)25-11-6-3-7-12-25)19-22-15-17-24(18-16-22)23-9-4-2-5-10-23/h2-21H,1H3,(H,46,51)(H,47,50)(H,48,49)/b28-19+
• InChIKey: GCENBRBYIINERR-TURZUDJPSA-N
• XLogP: 9.46
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.70
LogP ≤ 5	9.46
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)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312570) is N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)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)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is GCENBRBYIINERR-TURZUDJPSA-N. The full InChI is InChI=1S/C38H26F7N3O3S/c1-21(35(49)48-34-32(41)30(39)29(38(43,44)45)31(40)33(34)42)52-27-14-8-13-26(20-27)46-37(51)28(47-36(50)25-11-6-3-7-12-25)19-22-15-17-24(18-16-22)23-9-4-2-5-10-23/h2-21H,1H3,(H,46,51)(H,47,50)(H,48,49)/b28-19+.

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

N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 737.70 g/mol, XLogP of 9.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).