4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid

C22H29F3N4O3 — CID 118744570

IUPAC4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O.C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18;3-2(4,5)1(6)7/h2-5,19H,6-14,16H2,1H3;(H,6,7)
InChIKeyXLMKNUOTBLDVDG-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.57
Rot. Bonds2

About 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid

4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744570) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744570
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O.C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18;3-2(4,5)1(6)7/h2-5,19H,6-14,16H2,1H3;(H,6,7)
InChIKeyXLMKNUOTBLDVDG-UHFFFAOYSA-N
XLogP2.57
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 118744570) is 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid is CN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is XLMKNUOTBLDVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18;3-2(4,5)1(6)7/h2-5,19H,6-14,16H2,1H3;(H,6,7).
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).