3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 118744401

IUPAC3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCCC12CC(=O)N(c1cccc(C#N)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-23-10-9-20-8-3-2-7-18(20)12-17(22)21(14-18)16-6-4-5-15(11-16)13-19;3-2(4,5)1(6)7/h4-6,11H,2-3,7-10,12,14H2,1H3;(H,6,7)
InChIKeyPKESJXPLIZJWJW-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.80
Rot. Bonds4

About 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744401) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744401
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCCC12CC(=O)N(c1cccc(C#N)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-23-10-9-20-8-3-2-7-18(20)12-17(22)21(14-18)16-6-4-5-15(11-16)13-19;3-2(4,5)1(6)7/h4-6,11H,2-3,7-10,12,14H2,1H3;(H,6,7)
InChIKeyPKESJXPLIZJWJW-UHFFFAOYSA-N
XLogP2.80
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 118744401) is 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is COCCN1CCCCC12CC(=O)N(c1cccc(C#N)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PKESJXPLIZJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-23-10-9-20-8-3-2-7-18(20)12-17(22)21(14-18)16-6-4-5-15(11-16)13-19;3-2(4,5)1(6)7/h4-6,11H,2-3,7-10,12,14H2,1H3;(H,6,7).
What are the key properties of 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methoxyethyl)-3-oxo-2,6-diazaspiro[4.5]decan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).