2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide

C29H29F3N2O4 — CID 89226116

About 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide

2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide (PubChem CID 89226116) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide
• PubChem CID: 89226116
• Molecular Formula: C29H29F3N2O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide
• SMILES: C=CC[C@@H](C=O)N(C(=O)C(F)(F)F)[C@@H](CC=C)c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C29H29F3N2O4/c1-4-9-23(19-35)34(28(36)29(30,31)32)26(10-5-2)21-13-15-24(16-14-21)37-18-17-25-20(3)38-27(33-25)22-11-7-6-8-12-22/h4-8,11-16,19,23,26H,1-2,9-10,17-18H2,3H3/t23-,26-/m0/s1
• InChIKey: HTIZTVFFUZMOBT-OZXSUGGESA-N
• XLogP: 6.42
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide (CID 89226116) is 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide is C=CC[C@@H](C=O)N(C(=O)C(F)(F)F)[C@@H](CC=C)c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide?

The InChIKey is HTIZTVFFUZMOBT-OZXSUGGESA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-4-9-23(19-35)34(28(36)29(30,31)32)26(10-5-2)21-13-15-24(16-14-21)37-18-17-25-20(3)38-27(33-25)22-11-7-6-8-12-22/h4-8,11-16,19,23,26H,1-2,9-10,17-18H2,3H3/t23-,26-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide?

2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide has a molecular weight of 526.56 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enyl]-N-[(2S)-1-oxopent-4-en-2-yl]acetamide is sourced from PubChem (CID 89226116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).