N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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

C34H49F3N6O2 — CID 177204198

IUPACN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H49F3N6O2/c1-5-7-9-31(38-14-8-15-43-28-19-26(32(43)44)21-45-22-28)29(34(35,36)37)20-39-24(3)40-30-11-10-27(18-25(30)6-2)42-17-16-41(4)33(23-42)12-13-33/h9-11,18,20,26,28,38H,5-8,12-17,19,21-23H2,1-4H3,(H,39,40)/b29-20+,31-9-
InChIKeyDFAAPKWLOUAKCB-SZCGIEFWSA-N
MW630.80 g/mol
LogP5.72
Rot. Bonds12

About N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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-methyl-4,7-diazaspiro[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 177204198) has the molecular formula C34H49F3N6O2 and a molecular weight of 630.80 g/mol. Its IUPAC name is N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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 NameN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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 CID177204198
Molecular FormulaC34H49F3N6O2
Molecular Weight630.80 g/mol
Exact Mass630.39
IUPAC NameN-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H49F3N6O2/c1-5-7-9-31(38-14-8-15-43-28-19-26(32(43)44)21-45-22-28)29(34(35,36)37)20-39-24(3)40-30-11-10-27(18-25(30)6-2)42-17-16-41(4)33(23-42)12-13-33/h9-11,18,20,26,28,38H,5-8,12-17,19,21-23H2,1-4H3,(H,39,40)/b29-20+,31-9-
InChIKeyDFAAPKWLOUAKCB-SZCGIEFWSA-N
XLogP5.72
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 55.72
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-(4-methyl-4,7-diazaspiro[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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-methyl-4,7-diazaspiro[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 177204198) is N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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-methyl-4,7-diazaspiro[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-methyl-4,7-diazaspiro[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(N2CCN(C)C3(CC3)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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 DFAAPKWLOUAKCB-SZCGIEFWSA-N. The full InChI is InChI=1S/C34H49F3N6O2/c1-5-7-9-31(38-14-8-15-43-28-19-26(32(43)44)21-45-22-28)29(34(35,36)37)20-39-24(3)40-30-11-10-27(18-25(30)6-2)42-17-16-41(4)33(23-42)12-13-33/h9-11,18,20,26,28,38H,5-8,12-17,19,21-23H2,1-4H3,(H,39,40)/b29-20+,31-9-.
What are the key properties of N-[2-ethyl-4-(4-methyl-4,7-diazaspiro[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-methyl-4,7-diazaspiro[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 630.80 g/mol, XLogP of 5.72, 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-methyl-4,7-diazaspiro[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 177204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).