N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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

C33H47F3N6O2 — CID 177204078

IUPACN-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC3(CN(C)C3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C33H47F3N6O2/c1-5-7-9-30(37-12-8-13-42-27-15-25(31(42)43)17-44-18-27)28(33(34,35)36)16-38-23(3)39-29-11-10-26(14-24(29)6-2)41-21-32(22-41)19-40(4)20-32/h9-11,14,16,25,27,37H,5-8,12-13,15,17-22H2,1-4H3,(H,38,39)/b28-16+,30-9-
InChIKeyKRRQLLSDUQKSLA-ANYIHWIDSA-N
MW616.77 g/mol
LogP5.19
Rot. Bonds12

About N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 177204078) has the molecular formula C33H47F3N6O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 NameN-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 CID177204078
Molecular FormulaC33H47F3N6O2
Molecular Weight616.77 g/mol
Exact Mass616.37
IUPAC NameN-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC3(CN(C)C3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C33H47F3N6O2/c1-5-7-9-30(37-12-8-13-42-27-15-25(31(42)43)17-44-18-27)28(33(34,35)36)16-38-23(3)39-29-11-10-26(14-24(29)6-2)41-21-32(22-41)19-40(4)20-32/h9-11,14,16,25,27,37H,5-8,12-13,15,17-22H2,1-4H3,(H,38,39)/b28-16+,30-9-
InChIKeyKRRQLLSDUQKSLA-ANYIHWIDSA-N
XLogP5.19
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 177204078) is N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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(N2CC3(CN(C)C3)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 KRRQLLSDUQKSLA-ANYIHWIDSA-N. The full InChI is InChI=1S/C33H47F3N6O2/c1-5-7-9-30(37-12-8-13-42-27-15-25(31(42)43)17-44-18-27)28(33(34,35)36)16-38-23(3)39-29-11-10-26(14-24(29)6-2)41-21-32(22-41)19-40(4)20-32/h9-11,14,16,25,27,37H,5-8,12-13,15,17-22H2,1-4H3,(H,38,39)/b28-16+,30-9-.
What are the key properties of N-[2-ethyl-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 616.77 g/mol, XLogP of 5.19, 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-(6-methyl-2,6-diazaspiro[3.3]heptan-2-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 177204078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).