3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

C21H18F6N2O — CID 134788326

IUPAC3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-6-4-14(5-7-16)12-29-9-8-19(13-29)11-18(28-30-19)15-2-1-3-17(10-15)21(25,26)27/h1-7,10H,8-9,11-13H2
InChIKeyFTKAQTHXVOHGOJ-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.49
Rot. Bonds3

About 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (PubChem CID 134788326) has the molecular formula C21H18F6N2O and a molecular weight of 428.38 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
PubChem CID134788326
Molecular FormulaC21H18F6N2O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESFC(F)(F)c1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-6-4-14(5-7-16)12-29-9-8-19(13-29)11-18(28-30-19)15-2-1-3-17(10-15)21(25,26)27/h1-7,10H,8-9,11-13H2
InChIKeyFTKAQTHXVOHGOJ-UHFFFAOYSA-N
XLogP5.49
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (CID 134788326) is 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is FC(F)(F)c1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The InChIKey is FTKAQTHXVOHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O/c22-20(23,24)16-6-4-14(5-7-16)12-29-9-8-19(13-29)11-18(28-30-19)15-2-1-3-17(10-15)21(25,26)27/h1-7,10H,8-9,11-13H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene has a molecular weight of 428.38 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is sourced from PubChem (CID 134788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).