N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H16Cl3F9N2O2 — CID 90226663

About N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90226663) has the molecular formula C23H16Cl3F9N2O2 and a molecular weight of 629.73 g/mol. Its IUPAC name is N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90226663
• Molecular Formula: C23H16Cl3F9N2O2
• Molecular Weight: 629.73 g/mol
• Exact Mass: 628.01
• IUPAC Name: N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C=C/[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H16Cl3F9N2O2/c1-10(19(38)36-9-21(27,28)29)37-20(39)13-4-2-11(6-15(13)23(33,34)35)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,10,14H,9H2,1H3,(H,36,38)(H,37,39)/b5-3+/t10-,14+/m1/s1
• InChIKey: RYWNIMHSRYXWNQ-YKDCJXRZSA-N
• XLogP: 7.82
• 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	7.82
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-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90226663) is N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

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

What is the InChIKey of N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is RYWNIMHSRYXWNQ-YKDCJXRZSA-N. The full InChI is InChI=1S/C23H16Cl3F9N2O2/c1-10(19(38)36-9-21(27,28)29)37-20(39)13-4-2-11(6-15(13)23(33,34)35)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,10,14H,9H2,1H3,(H,36,38)(H,37,39)/b5-3+/t10-,14+/m1/s1.

What are the key properties of N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 629.73 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90226663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).