2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

C21H20F3N3O2 — CID 134803831

IUPAC2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(Cc1ccccn1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)18-14-20(29-26-18)7-10-27(11-8-20)19(28)13-17-6-1-2-9-25-17/h1-6,9,12H,7-8,10-11,13-14H2
InChIKeyJOXHZCWJBFPZBA-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.83
Rot. Bonds3

About 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 134803831) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
PubChem CID134803831
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(Cc1ccccn1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)18-14-20(29-26-18)7-10-27(11-8-20)19(28)13-17-6-1-2-9-25-17/h1-6,9,12H,7-8,10-11,13-14H2
InChIKeyJOXHZCWJBFPZBA-UHFFFAOYSA-N
XLogP3.83
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The IUPAC name of 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 134803831) is 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.
What is the SMILES notation for 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The canonical SMILES for 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is O=C(Cc1ccccn1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The InChIKey is JOXHZCWJBFPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)18-14-20(29-26-18)7-10-27(11-8-20)19(28)13-17-6-1-2-9-25-17/h1-6,9,12H,7-8,10-11,13-14H2.
What are the key properties of 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 403.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 134803831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).