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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C33H38ClF3N4O4 — CID 110074126

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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 110074126) has the molecular formula C33H38ClF3N4O4 and a molecular weight of 647.14 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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 110074126
• Molecular Formula: C33H38ClF3N4O4
• Molecular Weight: 647.14 g/mol
• Exact Mass: 646.25
• 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-[4-chloro-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)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H38ClF3N4O4/c34-26-10-9-24(19-25(26)33(35,36)37)38-29(42)21-41-15-11-27-23(20-41)8-4-5-12-32(13-16-45-17-14-32)31(44)40-28(30(43)39-27)18-22-6-2-1-3-7-22/h1-7,9-10,19,23,27-28H,8,11-18,20-21H2,(H,38,42)(H,39,43)(H,40,44)/b5-4+/t23-,27+,28+/m0/s1
• InChIKey: FEWMODHFKFYHKZ-IAXUYCLCSA-N
• XLogP: 4.98
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.14
LogP ≤ 5	4.98
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-[(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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 110074126) 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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-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)Nc1ccc(Cl)c(C(F)(F)F)c1.

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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is FEWMODHFKFYHKZ-IAXUYCLCSA-N. The full InChI is InChI=1S/C33H38ClF3N4O4/c34-26-10-9-24(19-25(26)33(35,36)37)38-29(42)21-41-15-11-27-23(20-41)8-4-5-12-32(13-16-45-17-14-32)31(44)40-28(30(43)39-27)18-22-6-2-1-3-7-22/h1-7,9-10,19,23,27-28H,8,11-18,20-21H2,(H,38,42)(H,39,43)(H,40,44)/b5-4+/t23-,27+,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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 647.14 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 110074126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).