2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C33H39F3N4O4 — CID 110074065

About 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 110074065) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 110074065
• Molecular Formula: C33H39F3N4O4
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.29
• IUPAC Name: 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H39F3N4O4/c34-33(35,36)25-10-6-11-26(20-25)37-29(41)22-40-16-12-27-24(21-40)9-4-5-13-32(14-17-44-18-15-32)31(43)39-28(30(42)38-27)19-23-7-2-1-3-8-23/h1-8,10-11,20,24,27-28H,9,12-19,21-22H2,(H,37,41)(H,38,42)(H,39,43)/b5-4+/t24-,27-,28+/m0/s1
• InChIKey: BUEOLBUFMXAQPP-UBTDQANZSA-N
• XLogP: 4.32
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 110074065) is 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BUEOLBUFMXAQPP-UBTDQANZSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c34-33(35,36)25-10-6-11-26(20-25)37-29(41)22-40-16-12-27-24(21-40)9-4-5-13-32(14-17-44-18-15-32)31(43)39-28(30(42)38-27)19-23-7-2-1-3-8-23/h1-8,10-11,20,24,27-28H,9,12-19,21-22H2,(H,37,41)(H,38,42)(H,39,43)/b5-4+/t24-,27-,28+/m0/s1.

What are the key properties of 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 612.69 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 110074065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).