3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C21H14Cl3F7N2O2 — CID 140800269

About 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800269) has the molecular formula C21H14Cl3F7N2O2 and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800269
• Molecular Formula: C21H14Cl3F7N2O2
• Molecular Weight: 565.70 g/mol
• Exact Mass: 564.00
• IUPAC Name: 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@@H](C(N)=O)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F
• InChI: InChI=1S/C21H14Cl3F7N2O2/c1-7(18(32)34)15-9(2-3-10(19(33)35)16(15)21(29,30)31)14(25)6-11(20(26,27)28)8-4-12(22)17(24)13(23)5-8/h2-7,11H,1H3,(H2,32,34)(H2,33,35)/b14-6-/t7-,11?/m1/s1
• InChIKey: UBPDTKZIANUVDT-GASBPUIKSA-N
• XLogP: 7.01
• TPSA: 86.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	7.01
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 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800269) is 3-[(2R)-1-amino-1-oxopropan-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 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C[C@@H](C(N)=O)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F.

What is the InChIKey of 3-[(2R)-1-amino-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is UBPDTKZIANUVDT-GASBPUIKSA-N. The full InChI is InChI=1S/C21H14Cl3F7N2O2/c1-7(18(32)34)15-9(2-3-10(19(33)35)16(15)21(29,30)31)14(25)6-11(20(26,27)28)8-4-12(22)17(24)13(23)5-8/h2-7,11H,1H3,(H2,32,34)(H2,33,35)/b14-6-/t7-,11?/m1/s1.

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

3-[(2R)-1-amino-1-oxopropan-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 565.70 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-amino-1-oxopropan-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 140800269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).