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

C22H20F3N3O — CID 134794662

IUPAC4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)19-3-1-2-18(12-19)20-13-21(29-27-20)8-10-28(11-9-21)15-17-6-4-16(14-26)5-7-17/h1-7,12H,8-11,13,15H2
InChIKeyQKJZUSQCHHKGHU-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.74
Rot. Bonds3

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

4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile (PubChem CID 134794662) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile
PubChem CID134794662
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)19-3-1-2-18(12-19)20-13-21(29-27-20)8-10-28(11-9-21)15-17-6-4-16(14-26)5-7-17/h1-7,12H,8-11,13,15H2
InChIKeyQKJZUSQCHHKGHU-UHFFFAOYSA-N
XLogP4.74
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.74
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-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile (CID 134794662) is 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1.
What is the InChIKey of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile?
The InChIKey is QKJZUSQCHHKGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)19-3-1-2-18(12-19)20-13-21(29-27-20)8-10-28(11-9-21)15-17-6-4-16(14-26)5-7-17/h1-7,12H,8-11,13,15H2.
What are the key properties of 4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile?
4-[[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile has a molecular weight of 399.42 g/mol, XLogP of 4.74, 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-2,8-diazaspiro[4.5]dec-2-en-8-yl]methyl]benzonitrile is sourced from PubChem (CID 134794662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).