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

C23H28F3N3O3 — CID 139562117

IUPAC3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C23H28F3N3O3/c24-23(25,26)18-5-3-17(4-6-18)14-28-9-11-29(12-10-28)16-21-22(31)20(30)13-19(32-21)15-27-7-1-2-8-27/h3-6,13,31H,1-2,7-12,14-16H2
InChIKeyXULTUZQEUWOYQU-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.28
Rot. Bonds6

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

3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 139562117) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID139562117
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C23H28F3N3O3/c24-23(25,26)18-5-3-17(4-6-18)14-28-9-11-29(12-10-28)16-21-22(31)20(30)13-19(32-21)15-27-7-1-2-8-27/h3-6,13,31H,1-2,7-12,14-16H2
InChIKeyXULTUZQEUWOYQU-UHFFFAOYSA-N
XLogP3.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one (CID 139562117) is 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is XULTUZQEUWOYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c24-23(25,26)18-5-3-17(4-6-18)14-28-9-11-29(12-10-28)16-21-22(31)20(30)13-19(32-21)15-27-7-1-2-8-27/h3-6,13,31H,1-2,7-12,14-16H2.
What are the key properties of 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 451.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 139562117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).