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

C21H18F3N3O — CID 134788314

IUPAC4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-3-1-2-17(10-18)19-11-20(28-26-19)8-9-27(14-20)13-16-6-4-15(12-25)5-7-16/h1-7,10H,8-9,11,13-14H2
InChIKeyWQHWMZLPRASJQX-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.35
Rot. Bonds3

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

4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile (PubChem CID 134788314) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile
PubChem CID134788314
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-3-1-2-17(10-18)19-11-20(28-26-19)8-9-27(14-20)13-16-6-4-15(12-25)5-7-16/h1-7,10H,8-9,11,13-14H2
InChIKeyWQHWMZLPRASJQX-UHFFFAOYSA-N
XLogP4.35
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile (CID 134788314) is 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile?
The InChIKey is WQHWMZLPRASJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)18-3-1-2-17(10-18)19-11-20(28-26-19)8-9-27(14-20)13-16-6-4-15(12-25)5-7-16/h1-7,10H,8-9,11,13-14H2.
What are the key properties of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile?
4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methyl]benzonitrile is sourced from PubChem (CID 134788314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).