N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C33H46F3N5O3 — CID 177204234

About N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204234) has the molecular formula C33H46F3N5O3 and a molecular weight of 617.76 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

• Compound Name: N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
• PubChem CID: 177204234
• Molecular Formula: C33H46F3N5O3
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.36
• IUPAC Name: N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
• SMILES: CCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F
• InChI: InChI=1S/C33H46F3N5O3/c1-4-6-8-30(37-13-7-14-41-27-18-25(31(41)42)20-43-21-27)28(33(34,35)36)19-38-23(3)39-29-10-9-26(17-24(29)5-2)40-15-16-44-32(22-40)11-12-32/h8-10,17,19,25,27,37H,4-7,11-16,18,20-22H2,1-3H3,(H,38,39)/b28-19+,30-8-
• InChIKey: FHMYWRZQJIWGNY-VUBIANJISA-N
• XLogP: 5.81
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?

The IUPAC name of N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204234) is N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

What is the SMILES notation for N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?

The canonical SMILES for N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F.

What is the InChIKey of N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?

The InChIKey is FHMYWRZQJIWGNY-VUBIANJISA-N. The full InChI is InChI=1S/C33H46F3N5O3/c1-4-6-8-30(37-13-7-14-41-27-18-25(31(41)42)20-43-21-27)28(33(34,35)36)19-38-23(3)39-29-10-9-26(17-24(29)5-2)40-15-16-44-32(22-40)11-12-32/h8-10,17,19,25,27,37H,4-7,11-16,18,20-22H2,1-3H3,(H,38,39)/b28-19+,30-8-.

What are the key properties of N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?

N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 617.76 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).