2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

C22H20F4N2O2 — CID 134803142

IUPAC2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C22H20F4N2O2/c23-18-6-4-15(5-7-18)12-20(29)28-10-8-21(9-11-28)14-19(27-30-21)16-2-1-3-17(13-16)22(24,25)26/h1-7,13H,8-12,14H2
InChIKeyRHQJPNCTXXVTGE-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.57
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 134803142) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
PubChem CID134803142
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C22H20F4N2O2/c23-18-6-4-15(5-7-18)12-20(29)28-10-8-21(9-11-28)14-19(27-30-21)16-2-1-3-17(13-16)22(24,25)26/h1-7,13H,8-12,14H2
InChIKeyRHQJPNCTXXVTGE-UHFFFAOYSA-N
XLogP4.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 134803142) is 2-(4-fluorophenyl)-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-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The InChIKey is RHQJPNCTXXVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c23-18-6-4-15(5-7-18)12-20(29)28-10-8-21(9-11-28)14-19(27-30-21)16-2-1-3-17(13-16)22(24,25)26/h1-7,13H,8-12,14H2.
What are the key properties of 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 420.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 134803142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).