1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione

C15H24F3N3O2 — CID 174574519

IUPAC1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC(CCN2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C15H24F3N3O2/c1-12(22)14(23)20-6-3-13(4-7-20)2-5-19-8-10-21(11-9-19)15(16,17)18/h13H,2-11H2,1H3
InChIKeyBZAJTYHVVSNCNE-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.34
Rot. Bonds4

About 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione

1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione (PubChem CID 174574519) has the molecular formula C15H24F3N3O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione
PubChem CID174574519
Molecular FormulaC15H24F3N3O2
Molecular Weight335.37 g/mol
Exact Mass335.18
IUPAC Name1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC(CCN2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C15H24F3N3O2/c1-12(22)14(23)20-6-3-13(4-7-20)2-5-19-8-10-21(11-9-19)15(16,17)18/h13H,2-11H2,1H3
InChIKeyBZAJTYHVVSNCNE-UHFFFAOYSA-N
XLogP1.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione (CID 174574519) is 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCC(CCN2CCN(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione?
The InChIKey is BZAJTYHVVSNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O2/c1-12(22)14(23)20-6-3-13(4-7-20)2-5-19-8-10-21(11-9-19)15(16,17)18/h13H,2-11H2,1H3.
What are the key properties of 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione?
1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione has a molecular weight of 335.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 174574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).