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

C19H21F3N2O4 — CID 139562110

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)14-3-1-13(2-4-14)10-23-5-7-24(8-6-23)11-17-18(27)16(26)9-15(12-25)28-17/h1-4,9,25,27H,5-8,10-12H2
InChIKeyCDVLHELQPABZCQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.17
Rot. Bonds5

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

3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 139562110) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID139562110
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)14-3-1-13(2-4-14)10-23-5-7-24(8-6-23)11-17-18(27)16(26)9-15(12-25)28-17/h1-4,9,25,27H,5-8,10-12H2
InChIKeyCDVLHELQPABZCQ-UHFFFAOYSA-N
XLogP2.17
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
2-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1279742
2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-{[benzyl(methyl)amino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478122
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
3-Hydroxy-6-(piperidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139559663
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-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (CID 139562110) is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CO)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is CDVLHELQPABZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-19(21,22)14-3-1-13(2-4-14)10-23-5-7-24(8-6-23)11-17-18(27)16(26)9-15(12-25)28-17/h1-4,9,25,27H,5-8,10-12H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 398.38 g/mol, XLogP of 2.17, 5 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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 139562110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).