3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one

C18H26F3N3O3 — CID 91823157

IUPAC3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C18H26F3N3O3/c19-18(20,21)13-24-8-6-23(7-9-24)12-16-17(26)15(25)10-14(27-16)11-22-4-2-1-3-5-22/h10,26H,1-9,11-13H2
InChIKeyYQTPROKQHYZGIN-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.01
Rot. Bonds5

About 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one

3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 91823157) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID91823157
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C18H26F3N3O3/c19-18(20,21)13-24-8-6-23(7-9-24)12-16-17(26)15(25)10-14(27-16)11-22-4-2-1-3-5-22/h10,26H,1-9,11-13H2
InChIKeyYQTPROKQHYZGIN-UHFFFAOYSA-N
XLogP2.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one 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 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one (CID 91823157) is 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is YQTPROKQHYZGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c19-18(20,21)13-24-8-6-23(7-9-24)12-16-17(26)15(25)10-14(27-16)11-22-4-2-1-3-5-22/h10,26H,1-9,11-13H2.
What are the key properties of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 389.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 91823157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).