4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile

C24H24F3N3O3 — CID 11340120

IUPAC4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC(CCN2CCC3(CC2)CNC(=O)O3)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H24F3N3O3/c25-24(26,27)19-3-1-2-18(14-19)21(32-20-6-4-17(15-28)5-7-20)8-11-30-12-9-23(10-13-30)16-29-22(31)33-23/h1-7,14,21H,8-13,16H2,(H,29,31)
InChIKeyLVIRSYHBARYTQY-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.66
Rot. Bonds6

About 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile

4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile (PubChem CID 11340120) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
PubChem CID11340120
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC(CCN2CCC3(CC2)CNC(=O)O3)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H24F3N3O3/c25-24(26,27)19-3-1-2-18(14-19)21(32-20-6-4-17(15-28)5-7-20)8-11-30-12-9-23(10-13-30)16-29-22(31)33-23/h1-7,14,21H,8-13,16H2,(H,29,31)
InChIKeyLVIRSYHBARYTQY-UHFFFAOYSA-N
XLogP4.66
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The IUPAC name of 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile (CID 11340120) is 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile is N#Cc1ccc(OC(CCN2CCC3(CC2)CNC(=O)O3)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The InChIKey is LVIRSYHBARYTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c25-24(26,27)19-3-1-2-18(14-19)21(32-20-6-4-17(15-28)5-7-20)8-11-30-12-9-23(10-13-30)16-29-22(31)33-23/h1-7,14,21H,8-13,16H2,(H,29,31).
What are the key properties of 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile has a molecular weight of 459.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile is sourced from PubChem (CID 11340120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).