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

C24H18Cl3F7N2O2 — CID 130236979

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

N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 130236979) has the molecular formula C24H18Cl3F7N2O2 and a molecular weight of 605.76 g/mol. Its IUPAC name is N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236979
• Molecular Formula: C24H18Cl3F7N2O2
• Molecular Weight: 605.76 g/mol
• Exact Mass: 604.03
• IUPAC Name: N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C=CCNC(=O)C(C)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H18Cl3F7N2O2/c1-3-6-35-21(37)11(2)36-22(38)14-5-4-12(7-16(14)24(32,33)34)19(28)10-15(23(29,30)31)13-8-17(25)20(27)18(26)9-13/h3-5,7-11,15H,1,6H2,2H3,(H,35,37)(H,36,38)/b19-10-
• InChIKey: MGVVJTQSKFBLSU-GRSHGNNSSA-N
• XLogP: 7.74
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 130236979) is N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C=CCNC(=O)C(C)NC(=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 N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is MGVVJTQSKFBLSU-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H18Cl3F7N2O2/c1-3-6-35-21(37)11(2)36-22(38)14-5-4-12(7-16(14)24(32,33)34)19(28)10-15(23(29,30)31)13-8-17(25)20(27)18(26)9-13/h3-5,7-11,15H,1,6H2,2H3,(H,35,37)(H,36,38)/b19-10-.

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

N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 605.76 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).