N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C36H52F3N5O2 — CID 177204166

IUPACN-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2CCC(C)CC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C36H52F3N5O2/c1-5-7-9-33(40-16-8-17-44-30-20-25(3)10-11-28(22-30)34(44)45)31(36(37,38)39)23-41-26(4)42-32-13-12-29(21-27(32)6-2)43-18-19-46-35(24-43)14-15-35/h9,12-13,21,23,25,28,30,40H,5-8,10-11,14-20,22,24H2,1-4H3,(H,41,42)/b31-23+,33-9-
InChIKeyONAYBGNHBPYFNS-JTOLNFCRSA-N
MW643.84 g/mol
LogP7.60
Rot. Bonds12

About N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204166) has the molecular formula C36H52F3N5O2 and a molecular weight of 643.84 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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204166
Molecular FormulaC36H52F3N5O2
Molecular Weight643.84 g/mol
Exact Mass643.41
IUPAC NameN-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2CCC(C)CC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C36H52F3N5O2/c1-5-7-9-33(40-16-8-17-44-30-20-25(3)10-11-28(22-30)34(44)45)31(36(37,38)39)23-41-26(4)42-32-13-12-29(21-27(32)6-2)43-18-19-46-35(24-43)14-15-35/h9,12-13,21,23,25,28,30,40H,5-8,10-11,14-20,22,24H2,1-4H3,(H,41,42)/b31-23+,33-9-
InChIKeyONAYBGNHBPYFNS-JTOLNFCRSA-N
XLogP7.60
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.84
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide with MolForge

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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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204166) is N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]-N'-[(1E,3Z)-3-[3-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCCCN1C(=O)C2CCC(C)CC1C2)/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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is ONAYBGNHBPYFNS-JTOLNFCRSA-N. The full InChI is InChI=1S/C36H52F3N5O2/c1-5-7-9-33(40-16-8-17-44-30-20-25(3)10-11-28(22-30)34(44)45)31(36(37,38)39)23-41-26(4)42-32-13-12-29(21-27(32)6-2)43-18-19-46-35(24-43)14-15-35/h9,12-13,21,23,25,28,30,40H,5-8,10-11,14-20,22,24H2,1-4H3,(H,41,42)/b31-23+,33-9-.
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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 643.84 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methyl-8-oxo-7-azabicyclo[4.2.1]nonan-7-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).