2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone

C22H21F3N2O2 — CID 134789218

IUPAC2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)18-9-4-8-17(13-18)19-14-21(29-26-19)10-5-11-27(15-21)20(28)12-16-6-2-1-3-7-16/h1-4,6-9,13H,5,10-12,14-15H2
InChIKeyQOAREWDPCJVXMI-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.43
Rot. Bonds3

About 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone

2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone (PubChem CID 134789218) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone
PubChem CID134789218
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)18-9-4-8-17(13-18)19-14-21(29-26-19)10-5-11-27(15-21)20(28)12-16-6-2-1-3-7-16/h1-4,6-9,13H,5,10-12,14-15H2
InChIKeyQOAREWDPCJVXMI-UHFFFAOYSA-N
XLogP4.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone?
The IUPAC name of 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone (CID 134789218) is 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone is O=C(Cc1ccccc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone?
The InChIKey is QOAREWDPCJVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)18-9-4-8-17(13-18)19-14-21(29-26-19)10-5-11-27(15-21)20(28)12-16-6-2-1-3-7-16/h1-4,6-9,13H,5,10-12,14-15H2.
What are the key properties of 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone?
2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone has a molecular weight of 402.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone is sourced from PubChem (CID 134789218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).