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

C18H19F3N2O3 — CID 71591056

IUPAC3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1
InChIInChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-4-2-13(3-5-14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3
InChIKeyHIJFIDPFRWMMLN-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.99
Rot. Bonds3

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

3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 71591056) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID71591056
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1
InChIInChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-4-2-13(3-5-14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3
InChIKeyHIJFIDPFRWMMLN-UHFFFAOYSA-N
XLogP2.99
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (CID 71591056) is 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is HIJFIDPFRWMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-12-10-15(24)17(25)16(26-12)11-22-6-8-23(9-7-22)14-4-2-13(3-5-14)18(19,20)21/h2-5,10,25H,6-9,11H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 368.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 71591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).