2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C22H14Cl3F10N3O2 — CID 135341355

About 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 135341355) has the molecular formula C22H14Cl3F10N3O2 and a molecular weight of 648.71 g/mol. Its IUPAC name is 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 135341355
• Molecular Formula: C22H14Cl3F10N3O2
• Molecular Weight: 648.71 g/mol
• Exact Mass: 647.00
• IUPAC Name: 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: NN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H14Cl3F10N3O2/c23-14-4-10(5-15(24)18(14)25)12(21(30,31)32)6-16(26)9-1-2-11(13(3-9)22(33,34)35)19(40)38(36)7-17(39)37-8-20(27,28)29/h1-6,12H,7-8,36H2,(H,37,39)/b16-6-
• InChIKey: YAGOCCIEYLQWQY-SOFYXZRVSA-N
• XLogP: 7.32
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 135341355) is 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is NN(CC(=O)NCC(F)(F)F)C(=O)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 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is YAGOCCIEYLQWQY-SOFYXZRVSA-N. The full InChI is InChI=1S/C22H14Cl3F10N3O2/c23-14-4-10(5-15(24)18(14)25)12(21(30,31)32)6-16(26)9-1-2-11(13(3-9)22(33,34)35)19(40)38(36)7-17(39)37-8-20(27,28)29/h1-6,12H,7-8,36H2,(H,37,39)/b16-6-.

What are the key properties of 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?

2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 648.71 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 135341355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).