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

C23H28F3N3O4 — CID 139559645

IUPAC3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)18-3-1-17(2-4-18)14-27-5-7-28(8-6-27)16-21-22(31)20(30)13-19(33-21)15-29-9-11-32-12-10-29/h1-4,13,31H,5-12,14-16H2
InChIKeyAOSRKSZAFBUTDH-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.51
Rot. Bonds6

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

3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 139559645) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID139559645
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C23H28F3N3O4/c24-23(25,26)18-3-1-17(2-4-18)14-27-5-7-28(8-6-27)16-21-22(31)20(30)13-19(33-21)15-29-9-11-32-12-10-29/h1-4,13,31H,5-12,14-16H2
InChIKeyAOSRKSZAFBUTDH-UHFFFAOYSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
CID 91821740
3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
CID 91823693
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]morpholine
CID 118714433
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[(2-phenylmorpholin-4-yl)methyl]pyran-4-one
CID 91823004
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001
6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 91640044
1-(furan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 771867
2-[4-(morpholin-4-ylmethyl)phenyl]propan-2-amine
CID 82026958
3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 1279756
4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione
CID 88948885

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (CID 139559645) is 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is AOSRKSZAFBUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c24-23(25,26)18-3-1-17(2-4-18)14-27-5-7-28(8-6-27)16-21-22(31)20(30)13-19(33-21)15-29-9-11-32-12-10-29/h1-4,13,31H,5-12,14-16H2.
What are the key properties of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 467.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 139559645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).