4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C22H24F3N3O2 — CID 24994912

IUPAC4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESO=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1CC=CCC1
InChIInChI=1S/C22H24F3N3O2/c23-22(24,25)17-9-7-16(8-10-17)19-20(30)28(21(26-19)11-3-1-4-12-21)15-18(29)27-13-5-2-6-14-27/h2,5,7-10H,1,3-4,6,11-15H2
InChIKeyIXFHVZZIRAHVRG-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.79
Rot. Bonds3

About 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 24994912) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID24994912
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESO=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1CC=CCC1
InChIInChI=1S/C22H24F3N3O2/c23-22(24,25)17-9-7-16(8-10-17)19-20(30)28(21(26-19)11-3-1-4-12-21)15-18(29)27-13-5-2-6-14-27/h2,5,7-10H,1,3-4,6,11-15H2
InChIKeyIXFHVZZIRAHVRG-UHFFFAOYSA-N
XLogP3.79
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 24994912) is 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is O=C(CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCCC2)N1CC=CCC1.
What is the InChIKey of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is IXFHVZZIRAHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c23-22(24,25)17-9-7-16(8-10-17)19-20(30)28(21(26-19)11-3-1-4-12-21)15-18(29)27-13-5-2-6-14-27/h2,5,7-10H,1,3-4,6,11-15H2.
What are the key properties of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 419.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 24994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).