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

C25H26F3N3O3 — CID 139975950

IUPAC4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
SMILESCN1CC2(CCN(CCC(Oc3ccc(C#N)cc3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C25H26F3N3O3/c1-30-17-24(34-23(30)32)10-13-31(14-11-24)12-9-22(33-21-7-5-18(16-29)6-8-21)19-3-2-4-20(15-19)25(26,27)28/h2-8,15,22H,9-14,17H2,1H3
InChIKeySEKURSRPEWIZEN-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.00
Rot. Bonds6

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

4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile (PubChem CID 139975950) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
PubChem CID139975950
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile
SMILESCN1CC2(CCN(CCC(Oc3ccc(C#N)cc3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C25H26F3N3O3/c1-30-17-24(34-23(30)32)10-13-31(14-11-24)12-9-22(33-21-7-5-18(16-29)6-8-21)19-3-2-4-20(15-19)25(26,27)28/h2-8,15,22H,9-14,17H2,1H3
InChIKeySEKURSRPEWIZEN-UHFFFAOYSA-N
XLogP5.00
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-fluorophenyl)-3-[3-(methylsulfanylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxy]benzonitrile
CID 24886527
3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 11237379
8-[3-(3,5-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975846
8-[3-(2,6-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975845
8-[3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenoxy]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975983
1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 42867935
8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975859
N,N-dimethyl-3-[3-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]propoxy]aniline
CID 42867932
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
CID 11342881
3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139975855
4-[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine
CID 42867737
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975881

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile (CID 139975950) is 4-[3-(3-methyl-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-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile is CN1CC2(CCN(CCC(Oc3ccc(C#N)cc3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
The InChIKey is SEKURSRPEWIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-30-17-24(34-23(30)32)10-13-31(14-11-24)12-9-22(33-21-7-5-18(16-29)6-8-21)19-3-2-4-20(15-19)25(26,27)28/h2-8,15,22H,9-14,17H2,1H3.
What are the key properties of 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile?
4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile has a molecular weight of 473.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]propoxy]benzonitrile is sourced from PubChem (CID 139975950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).