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

C22H23F3N4O3 — CID 66550437

IUPAC8-ethyl-3-methyl-2-oxo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-3-28-12-9-21(10-13-28)18(14(2)20(31)32-21)19(30)26-15-4-6-16(7-5-15)29-11-8-17(27-29)22(23,24)25/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,26,30)
InChIKeyJWOHBZMJQUFEGT-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 66550437) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-ethyl-3-methyl-2-oxo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID66550437
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name8-ethyl-3-methyl-2-oxo-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H23F3N4O3/c1-3-28-12-9-21(10-13-28)18(14(2)20(31)32-21)19(30)26-15-4-6-16(7-5-15)29-11-8-17(27-29)22(23,24)25/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,26,30)
InChIKeyJWOHBZMJQUFEGT-UHFFFAOYSA-N
XLogP3.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 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?
The InChIKey is JWOHBZMJQUFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-3-28-12-9-21(10-13-28)18(14(2)20(31)32-21)19(30)26-15-4-6-16(7-5-15)29-11-8-17(27-29)22(23,24)25/h4-8,11H,3,9-10,12-13H2,1-2H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 448.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).