7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide

C20H26F3N3O3 — CID 123331089

IUPAC7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide
SMILESCCN1CCC2(C1)OC(=O)C(C)=C2C(=O)NCC/N=C1/C=C(C(F)(F)F)CCC1
InChIInChI=1S/C20H26F3N3O3/c1-3-26-10-7-19(12-26)16(13(2)18(28)29-19)17(27)25-9-8-24-15-6-4-5-14(11-15)20(21,22)23/h11H,3-10,12H2,1-2H3,(H,25,27)/b24-15+
InChIKeyPMZXFQUFXIWKFY-BUVRLJJBSA-N
MW413.44 g/mol
LogP2.55
Rot. Bonds5

About 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide

7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide (PubChem CID 123331089) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide.

Molecular Properties

Compound Name7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide
PubChem CID123331089
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide
SMILESCCN1CCC2(C1)OC(=O)C(C)=C2C(=O)NCC/N=C1/C=C(C(F)(F)F)CCC1
InChIInChI=1S/C20H26F3N3O3/c1-3-26-10-7-19(12-26)16(13(2)18(28)29-19)17(27)25-9-8-24-15-6-4-5-14(11-15)20(21,22)23/h11H,3-10,12H2,1-2H3,(H,25,27)/b24-15+
InChIKeyPMZXFQUFXIWKFY-BUVRLJJBSA-N
XLogP2.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,5-dichlorocyclohex-2-en-1-ylidene)amino]ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 123997582
8-ethyl-3-methyl-N-[2-[[2-methyl-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 123534617
N-[2-(azepan-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906684
8-ethyl-N-[2-[[2-methoxy-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 123793687
8-ethyl-3-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 70813820
N-[2-(cyclohexen-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906666
8-ethyl-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 92688971
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20910742
8-acetyl-3-methyl-2-oxo-N-propyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275292
8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66549995
8-ethyl-3-methyl-2-oxo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 66550437
8-ethyl-4-[5-[4-hydroxy-3-(trifluoromethyl)anilino]pentanoyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 162558684

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide?
The IUPAC name of 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide (CID 123331089) is 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide.
What is the SMILES notation for 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide?
The canonical SMILES for 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide is CCN1CCC2(C1)OC(=O)C(C)=C2C(=O)NCC/N=C1/C=C(C(F)(F)F)CCC1.
What is the InChIKey of 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide?
The InChIKey is PMZXFQUFXIWKFY-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-3-26-10-7-19(12-26)16(13(2)18(28)29-19)17(27)25-9-8-24-15-6-4-5-14(11-15)20(21,22)23/h11H,3-10,12H2,1-2H3,(H,25,27)/b24-15+.
What are the key properties of 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide?
7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-2-oxo-N-[2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]ethyl]-1-oxa-7-azaspiro[4.4]non-3-ene-4-carboxamide is sourced from PubChem (CID 123331089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).