(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide

C23H24F5NO2 — CID 58111818

About (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide

(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide (PubChem CID 58111818) has the molecular formula C23H24F5NO2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
• PubChem CID: 58111818
• Molecular Formula: C23H24F5NO2
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.17
• IUPAC Name: (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
• SMILES: CCC(C)Oc1cc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1
• InChI: InChI=1S/C23H24F5NO2/c1-5-13(2)31-21-12-18(23(26,27)28)8-6-16(21)7-9-22(30)29-15(4)17-10-19(24)14(3)20(25)11-17/h6-13,15H,5H2,1-4H3,(H,29,30)/b9-7+/t13?,15-/m1/s1
• InChIKey: RKABWFFTQNSNLH-HFSUCZTNSA-N
• XLogP: 6.36
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide (CID 58111818) is (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide is CCC(C)Oc1cc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.

What is the InChIKey of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide?

The InChIKey is RKABWFFTQNSNLH-HFSUCZTNSA-N. The full InChI is InChI=1S/C23H24F5NO2/c1-5-13(2)31-21-12-18(23(26,27)28)8-6-16(21)7-9-22(30)29-15(4)17-10-19(24)14(3)20(25)11-17/h6-13,15H,5H2,1-4H3,(H,29,30)/b9-7+/t13?,15-/m1/s1.

What are the key properties of (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide?

(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 441.44 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 58111818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).