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

C26H22Cl3F6NO2 — CID 157406302

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

N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 157406302) has the molecular formula C26H22Cl3F6NO2 and a molecular weight of 600.81 g/mol. Its IUPAC name is N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 157406302
• Molecular Formula: C26H22Cl3F6NO2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 599.06
• IUPAC Name: N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C/C=C(/C)C(=O)C[C@@H](C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H22Cl3F6NO2/c1-4-13(2)22(37)9-14(3)36-24(38)17-7-5-15(10-19(17)26(33,34)35)6-8-18(25(30,31)32)16-11-20(27)23(29)21(28)12-16/h4-8,10-12,14,18H,9H2,1-3H3,(H,36,38)/b8-6+,13-4-/t14-,18?/m1/s1
• InChIKey: BNTFVJXGTPWILA-NOWMIZSWSA-N
• XLogP: 9.07
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	9.07
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 N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 157406302) is N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

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

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

The InChIKey is BNTFVJXGTPWILA-NOWMIZSWSA-N. The full InChI is InChI=1S/C26H22Cl3F6NO2/c1-4-13(2)22(37)9-14(3)36-24(38)17-7-5-15(10-19(17)26(33,34)35)6-8-18(25(30,31)32)16-11-20(27)23(29)21(28)12-16/h4-8,10-12,14,18H,9H2,1-3H3,(H,36,38)/b8-6+,13-4-/t14-,18?/m1/s1.

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

N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 600.81 g/mol, XLogP of 9.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 157406302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).