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

C24H30F3N3O3 — CID 139559663

IUPAC3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H30F3N3O3/c25-24(26,27)19-6-4-18(5-7-19)15-29-10-12-30(13-11-29)17-22-23(32)21(31)14-20(33-22)16-28-8-2-1-3-9-28/h4-7,14,32H,1-3,8-13,15-17H2
InChIKeyZCVBPSWKXOTTCG-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.67
Rot. Bonds6

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

3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 139559663) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID139559663
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C24H30F3N3O3/c25-24(26,27)19-6-4-18(5-7-19)15-29-10-12-30(13-11-29)17-22-23(32)21(31)14-20(33-22)16-28-8-2-1-3-9-28/h4-7,14,32H,1-3,8-13,15-17H2
InChIKeyZCVBPSWKXOTTCG-UHFFFAOYSA-N
XLogP3.67
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]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

Related Compounds

6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 171356226
5-Hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]pyran-4-one
CID 60332033
3-Hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139559645
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 139559978
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 139560376
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139560761

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (CID 139559663) is 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is ZCVBPSWKXOTTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c25-24(26,27)19-6-4-18(5-7-19)15-29-10-12-30(13-11-29)17-22-23(32)21(31)14-20(33-22)16-28-8-2-1-3-9-28/h4-7,14,32H,1-3,8-13,15-17H2.
What are the key properties of 3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 465.52 g/mol, XLogP of 3.67, 6 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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 139559663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).