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

C18H19F3N2O4 — CID 1478125

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2
InChIKeyMBDATXMJEXDIJI-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.18
Rot. Bonds4

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

3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 1478125) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID1478125
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2
InChIKeyMBDATXMJEXDIJI-UHFFFAOYSA-N
XLogP2.18
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]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

3-Hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazinyl)methyl]pyran-4-one
CID 720194
2-{[4-(2,3-dimethylphenyl)piperazino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478134
2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
1-{1-[(3-Methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24816667
2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 705398
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
1-(Prop-2-en-1-yloxy)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol
CID 18593549
6-(Chloromethyl)-3-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 24905371
5-methoxy-2-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-4H-pyran-4-one
CID 27378255
6-(Chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 71591754
3-hydroxy-2-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]pyran-4-one
CID 172461377
3-Hydroxy-6-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 90741067

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (CID 1478125) is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is MBDATXMJEXDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 384.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 1478125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).