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

C26H19Cl3F10N2O3 — CID 130237074

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

N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237074) has the molecular formula C26H19Cl3F10N2O3 and a molecular weight of 703.79 g/mol. Its IUPAC name is N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237074
• Molecular Formula: C26H19Cl3F10N2O3
• Molecular Weight: 703.79 g/mol
• Exact Mass: 702.03
• IUPAC Name: N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C=CCON(CC(F)(F)F)C(=O)[C@@H](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/C26H19Cl3F10N2O3/c1-3-6-44-41(11-24(31,32)33)23(43)12(2)40-22(42)15-5-4-13(7-17(15)26(37,38)39)20(30)10-16(25(34,35)36)14-8-18(27)21(29)19(28)9-14/h3-5,7-10,12,16H,1,6,11H2,2H3,(H,40,42)/b20-10-/t12-,16?/m1/s1
• InChIKey: JFHHJADYRKRTLO-LDXQMRGFSA-N
• XLogP: 8.95
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 130237074) is N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C=CCON(CC(F)(F)F)C(=O)[C@@H](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-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is JFHHJADYRKRTLO-LDXQMRGFSA-N. The full InChI is InChI=1S/C26H19Cl3F10N2O3/c1-3-6-44-41(11-24(31,32)33)23(43)12(2)40-22(42)15-5-4-13(7-17(15)26(37,38)39)20(30)10-16(25(34,35)36)14-8-18(27)21(29)19(28)9-14/h3-5,7-10,12,16H,1,6,11H2,2H3,(H,40,42)/b20-10-/t12-,16?/m1/s1.

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

N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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 703.79 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]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 130237074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).