4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide

C21H13Cl3F7NOS — CID 130238196

About 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide

4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide (PubChem CID 130238196) has the molecular formula C21H13Cl3F7NOS and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
• PubChem CID: 130238196
• Molecular Formula: C21H13Cl3F7NOS
• Molecular Weight: 566.75 g/mol
• Exact Mass: 564.97
• IUPAC Name: 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
• SMILES: O=C(NC1CSC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C21H13Cl3F7NOS/c22-15-4-10(5-16(23)18(15)24)13(20(26,27)28)6-17(25)9-1-2-12(14(3-9)21(29,30)31)19(33)32-11-7-34-8-11/h1-6,11,13H,7-8H2,(H,32,33)/b17-6-
• InChIKey: KQCURCMTOBTCGG-FMQZQXMHSA-N
• XLogP: 8.17
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide (CID 130238196) is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide is O=C(NC1CSC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?

The InChIKey is KQCURCMTOBTCGG-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H13Cl3F7NOS/c22-15-4-10(5-16(23)18(15)24)13(20(26,27)28)6-17(25)9-1-2-12(14(3-9)21(29,30)31)19(33)32-11-7-34-8-11/h1-6,11,13H,7-8H2,(H,32,33)/b17-6-.

What are the key properties of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?

4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 566.75 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130238196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).