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

C34H39F3N6O4 — CID 110074132

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide (PubChem CID 110074132) has the molecular formula C34H39F3N6O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide
• PubChem CID: 110074132
• Molecular Formula: C34H39F3N6O4
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.30
• IUPAC Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C34H39F3N6O4/c35-34(36,37)31-40-26-10-9-24(19-27(26)41-31)38-29(44)21-43-15-11-25-23(20-43)8-4-5-12-33(13-16-47-17-14-33)32(46)42-28(30(45)39-25)18-22-6-2-1-3-7-22/h1-7,9-10,19,23,25,28H,8,11-18,20-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,46)/b5-4+/t23-,25+,28+/m0/s1
• InChIKey: MOMBBKZINWYCSB-JFIAGAGBSA-N
• XLogP: 4.20
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide (CID 110074132) is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide.

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

The canonical SMILES for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide is O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc2nc(C(F)(F)F)[nH]c2c1.

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

The InChIKey is MOMBBKZINWYCSB-JFIAGAGBSA-N. The full InChI is InChI=1S/C34H39F3N6O4/c35-34(36,37)31-40-26-10-9-24(19-27(26)41-31)38-29(44)21-43-15-11-25-23(20-43)8-4-5-12-33(13-16-47-17-14-33)32(46)42-28(30(45)39-25)18-22-6-2-1-3-7-22/h1-7,9-10,19,23,25,28H,8,11-18,20-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,46)/b5-4+/t23-,25+,28+/m0/s1.

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide has a molecular weight of 652.72 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 110074132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).