N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide

C37H56F3N5O2 — CID 177204257

IUPACN'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C(CCCC)CC1CC)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C37H56F3N5O2/c1-6-10-13-29-24-30(9-4)45(35(29)46)20-12-19-41-34(14-11-7-2)32(37(38,39)40)25-42-27(5)43-33-16-15-31(23-28(33)8-3)44-21-22-47-36(26-44)17-18-36/h14-16,23,25,29-30,41H,6-13,17-22,24,26H2,1-5H3,(H,42,43)/b32-25+,34-14-
InChIKeyUUBFCEYZCUCPGQ-ZRAGEGAESA-N
MW659.88 g/mol
LogP8.38
Rot. Bonds16

About N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide

N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide (PubChem CID 177204257) has the molecular formula C37H56F3N5O2 and a molecular weight of 659.88 g/mol. Its IUPAC name is N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide
PubChem CID177204257
Molecular FormulaC37H56F3N5O2
Molecular Weight659.88 g/mol
Exact Mass659.44
IUPAC NameN'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C(CCCC)CC1CC)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C37H56F3N5O2/c1-6-10-13-29-24-30(9-4)45(35(29)46)20-12-19-41-34(14-11-7-2)32(37(38,39)40)25-42-27(5)43-33-16-15-31(23-28(33)8-3)44-21-22-47-36(26-44)17-18-36/h14-16,23,25,29-30,41H,6-13,17-22,24,26H2,1-5H3,(H,42,43)/b32-25+,34-14-
InChIKeyUUBFCEYZCUCPGQ-ZRAGEGAESA-N
XLogP8.38
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 58.38
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide?
The IUPAC name of N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide (CID 177204257) is N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide.
What is the SMILES notation for N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide?
The canonical SMILES for N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide is CCC/C=C(NCCCN1C(=O)C(CCCC)CC1CC)/C(=C\N=C(/C)Nc1ccc(N2CCOC3(CC3)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide?
The InChIKey is UUBFCEYZCUCPGQ-ZRAGEGAESA-N. The full InChI is InChI=1S/C37H56F3N5O2/c1-6-10-13-29-24-30(9-4)45(35(29)46)20-12-19-41-34(14-11-7-2)32(37(38,39)40)25-42-27(5)43-33-16-15-31(23-28(33)8-3)44-21-22-47-36(26-44)17-18-36/h14-16,23,25,29-30,41H,6-13,17-22,24,26H2,1-5H3,(H,42,43)/b32-25+,34-14-.
What are the key properties of N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide?
N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide has a molecular weight of 659.88 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,3Z)-3-[3-(3-butyl-5-ethyl-2-oxopyrrolidin-1-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]-N-[2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]ethanimidamide is sourced from PubChem (CID 177204257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).