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

C22H18F6N2O2 — CID 134790914

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-5-14(6-8-16)19(31)30-10-2-9-20(13-30)12-18(29-32-20)15-3-1-4-17(11-15)22(26,27)28/h1,3-8,11H,2,9-10,12-13H2
InChIKeySDLFURJCEITLFW-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.52
Rot. Bonds2

About [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone

[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone (PubChem CID 134790914) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
PubChem CID134790914
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-5-14(6-8-16)19(31)30-10-2-9-20(13-30)12-18(29-32-20)15-3-1-4-17(11-15)22(26,27)28/h1,3-8,11H,2,9-10,12-13H2
InChIKeySDLFURJCEITLFW-UHFFFAOYSA-N
XLogP5.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The IUPAC name of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone (CID 134790914) is [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The canonical SMILES for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The InChIKey is SDLFURJCEITLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-5-14(6-8-16)19(31)30-10-2-9-20(13-30)12-18(29-32-20)15-3-1-4-17(11-15)22(26,27)28/h1,3-8,11H,2,9-10,12-13H2.
What are the key properties of [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
[4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone has a molecular weight of 456.39 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone is sourced from PubChem (CID 134790914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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