2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

C20H27F3N4O2+2 — CID 9240082

IUPAC2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1CC2(CCCCC2)C(=O)N1C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-5-16(24-13-15)26-10-8-25(9-11-26)14-27-17(28)12-19(18(27)29)6-2-1-3-7-19/h4-5,13H,1-3,6-12,14H2/p+2
InChIKeyIHRUKVNKRNFLNS-UHFFFAOYSA-P
MW412.46 g/mol
LogP0.89
Rot. Bonds3

About 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione

2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 9240082) has the molecular formula C20H27F3N4O2+2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
PubChem CID9240082
Molecular FormulaC20H27F3N4O2+2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1CC2(CCCCC2)C(=O)N1C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-5-16(24-13-15)26-10-8-25(9-11-26)14-27-17(28)12-19(18(27)29)6-2-1-3-7-19/h4-5,13H,1-3,6-12,14H2/p+2
InChIKeyIHRUKVNKRNFLNS-UHFFFAOYSA-P
XLogP0.89
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione (CID 9240082) is 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is O=C1CC2(CCCCC2)C(=O)N1C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is IHRUKVNKRNFLNS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25F3N4O2/c21-20(22,23)15-4-5-16(24-13-15)26-10-8-25(9-11-26)14-27-17(28)12-19(18(27)29)6-2-1-3-7-19/h4-5,13H,1-3,6-12,14H2/p+2.
What are the key properties of 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione?
2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 412.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 9240082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).