2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C26H28F3N3O4 — CID 133071967

About 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 133071967) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 133071967
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H28F3N3O4/c27-26(28,29)20-8-10-21(11-9-20)31-23(33)17-32-14-16-36-25(18-32)12-4-3-6-19-5-1-2-7-22(19)35-15-13-30-24(25)34/h1-5,7-11H,6,12-18H2,(H,30,34)(H,31,33)/b4-3+
• InChIKey: NDZDSOYDLVIHNG-ONEGZZNKSA-N
• XLogP: 3.41
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 133071967) is 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is NDZDSOYDLVIHNG-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c27-26(28,29)20-8-10-21(11-9-20)31-23(33)17-32-14-16-36-25(18-32)12-4-3-6-19-5-1-2-7-22(19)35-15-13-30-24(25)34/h1-5,7-11H,6,12-18H2,(H,30,34)(H,31,33)/b4-3+.

What are the key properties of 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 503.52 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 133071967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).