N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H16Cl3F9N2O2 — CID 90226554

About N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226554) has the molecular formula C23H16Cl3F9N2O2 and a molecular weight of 629.73 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90226554
• Molecular Formula: C23H16Cl3F9N2O2
• Molecular Weight: 629.73 g/mol
• Exact Mass: 628.01
• IUPAC Name: N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H16Cl3F9N2O2/c1-10-6-11(3-5-14(21(27,28)29)12-7-15(24)18(26)16(25)8-12)2-4-13(10)19(39)36-9-17(38)37-20(22(30,31)32)23(33,34)35/h2-8,14,20H,9H2,1H3,(H,36,39)(H,37,38)/b5-3+
• InChIKey: AXSVFHNXNGMAPY-HWKANZROSA-N
• XLogP: 7.65
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
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 N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226554) is N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is AXSVFHNXNGMAPY-HWKANZROSA-N. The full InChI is InChI=1S/C23H16Cl3F9N2O2/c1-10-6-11(3-5-14(21(27,28)29)12-7-15(24)18(26)16(25)8-12)2-4-13(10)19(39)36-9-17(38)37-20(22(30,31)32)23(33,34)35/h2-8,14,20H,9H2,1H3,(H,36,39)(H,37,38)/b5-3+.

What are the key properties of N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 629.73 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).