(E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide

C25H25F6NO2 — CID 58718512

About (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide

(E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide (PubChem CID 58718512) has the molecular formula C25H25F6NO2 and a molecular weight of 485.47 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide
• PubChem CID: 58718512
• Molecular Formula: C25H25F6NO2
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.18
• IUPAC Name: (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide
• SMILES: C=CC[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)/C=C/C)c1ccccc1
• InChI: InChI=1S/C25H25F6NO2/c1-4-9-22(33)32-23(12-5-2,19-10-7-6-8-11-19)16-34-17(3)18-13-20(24(26,27)28)15-21(14-18)25(29,30)31/h4-11,13-15,17H,2,12,16H2,1,3H3,(H,32,33)/b9-4+/t17-,23-/m1/s1
• InChIKey: XMYPUAWCGMGTST-WKUWCUSISA-N
• XLogP: 6.97
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide (CID 58718512) is (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide is C=CC[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)/C=C/C)c1ccccc1.

What is the InChIKey of (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide?

The InChIKey is XMYPUAWCGMGTST-WKUWCUSISA-N. The full InChI is InChI=1S/C25H25F6NO2/c1-4-9-22(33)32-23(12-5-2,19-10-7-6-8-11-19)16-34-17(3)18-13-20(24(26,27)28)15-21(14-18)25(29,30)31/h4-11,13-15,17H,2,12,16H2,1,3H3,(H,32,33)/b9-4+/t17-,23-/m1/s1.

What are the key properties of (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide?

(E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide has a molecular weight of 485.47 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]but-2-enamide is sourced from PubChem (CID 58718512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).