1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone

C19H24F6N4O3 — CID 90857067

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnc[nH]2)C2(CCCCC2)C1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H24N4O.C4F6O2/c1-13(20)18-7-8-19(10-14-9-16-12-17-14)15(11-18)5-3-2-4-6-15;5-3(6,7)1(11)2(12)4(8,9)10/h9,12H,2-8,10-11H2,1H3,(H,16,17);
InChIKeyGCGDDUKIVJNHQC-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.03
Rot. Bonds3

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone

1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone (PubChem CID 90857067) has the molecular formula C19H24F6N4O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone
PubChem CID90857067
Molecular FormulaC19H24F6N4O3
Molecular Weight470.41 g/mol
Exact Mass470.18
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnc[nH]2)C2(CCCCC2)C1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H24N4O.C4F6O2/c1-13(20)18-7-8-19(10-14-9-16-12-17-14)15(11-18)5-3-2-4-6-15;5-3(6,7)1(11)2(12)4(8,9)10/h9,12H,2-8,10-11H2,1H3,(H,16,17);
InChIKeyGCGDDUKIVJNHQC-UHFFFAOYSA-N
XLogP3.03
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone 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 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone (CID 90857067) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone is CC(=O)N1CCN(Cc2cnc[nH]2)C2(CCCCC2)C1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone?
The InChIKey is GCGDDUKIVJNHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C4F6O2/c1-13(20)18-7-8-19(10-14-9-16-12-17-14)15(11-18)5-3-2-4-6-15;5-3(6,7)1(11)2(12)4(8,9)10/h9,12H,2-8,10-11H2,1H3,(H,16,17);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone has a molecular weight of 470.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone is sourced from PubChem (CID 90857067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).