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

C22H30F3N3O3 — CID 123534617

IUPAC8-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
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCC/N=C1/CC(C(F)(F)F)CC=C1C
InChIInChI=1S/C22H30F3N3O3/c1-4-28-11-7-21(8-12-28)18(15(3)20(30)31-21)19(29)27-10-9-26-17-13-16(22(23,24)25)6-5-14(17)2/h5,16H,4,6-13H2,1-3H3,(H,27,29)/b26-17-
InChIKeyCTEDGXGFPIQMET-ONUIUJJFSA-N
MW441.49 g/mol
LogP3.19
Rot. Bonds5

About 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

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 (PubChem CID 123534617) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID123534617
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name8-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
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCC/N=C1/CC(C(F)(F)F)CC=C1C
InChIInChI=1S/C22H30F3N3O3/c1-4-28-11-7-21(8-12-28)18(15(3)20(30)31-21)19(29)27-10-9-26-17-13-16(22(23,24)25)6-5-14(17)2/h5,16H,4,6-13H2,1-3H3,(H,27,29)/b26-17-
InChIKeyCTEDGXGFPIQMET-ONUIUJJFSA-N
XLogP3.19
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCC/N=C1/CC(C(F)(F)F)CC=C1C.
What is the InChIKey of 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?
The InChIKey is CTEDGXGFPIQMET-ONUIUJJFSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-4-28-11-7-21(8-12-28)18(15(3)20(30)31-21)19(29)27-10-9-26-17-13-16(22(23,24)25)6-5-14(17)2/h5,16H,4,6-13H2,1-3H3,(H,27,29)/b26-17-.
What are the key properties of 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?
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 has a molecular weight of 441.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123534617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).