4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide

C25H16Cl3F10NO2 — CID 130272385

About 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide

4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide (PubChem CID 130272385) has the molecular formula C25H16Cl3F10NO2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide
• PubChem CID: 130272385
• Molecular Formula: C25H16Cl3F10NO2
• Molecular Weight: 658.75 g/mol
• Exact Mass: 657.01
• IUPAC Name: 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)/C=C/CC(F)(F)F
• InChI: InChI=1S/C25H16Cl3F10NO2/c1-11(20(40)3-2-6-23(30,31)32)39-22(41)14-5-4-12(7-16(14)25(36,37)38)19(29)10-15(24(33,34)35)13-8-17(26)21(28)18(27)9-13/h2-5,7-11,15H,6H2,1H3,(H,39,41)/b3-2+,19-10-/t11-,15?/m1/s1
• InChIKey: ZCGITIWWIWMFKR-HTRHFAEKSA-N
• XLogP: 9.52
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide?

The IUPAC name of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide (CID 130272385) is 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide.

What is the SMILES notation for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide?

The canonical SMILES for 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)/C=C/CC(F)(F)F.

What is the InChIKey of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide?

The InChIKey is ZCGITIWWIWMFKR-HTRHFAEKSA-N. The full InChI is InChI=1S/C25H16Cl3F10NO2/c1-11(20(40)3-2-6-23(30,31)32)39-22(41)14-5-4-12(7-16(14)25(36,37)38)19(29)10-15(24(33,34)35)13-8-17(26)21(28)18(27)9-13/h2-5,7-11,15H,6H2,1H3,(H,39,41)/b3-2+,19-10-/t11-,15?/m1/s1.

What are the key properties of 4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide?

4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide has a molecular weight of 658.75 g/mol, XLogP of 9.52, 8 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]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide is sourced from PubChem (CID 130272385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).