2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one

C24H25FN2O3 — CID 7178460

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1
InChIInChI=1S/C24H25FN2O3/c1-18-2-4-19(5-3-18)16-30-24-17-29-22(14-23(24)28)15-26-10-12-27(13-11-26)21-8-6-20(25)7-9-21/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyJXMQVCLRNNECBJ-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.99
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one (PubChem CID 7178460) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
PubChem CID7178460
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1
InChIInChI=1S/C24H25FN2O3/c1-18-2-4-19(5-3-18)16-30-24-17-29-22(14-23(24)28)15-26-10-12-27(13-11-26)21-8-6-20(25)7-9-21/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyJXMQVCLRNNECBJ-UHFFFAOYSA-N
XLogP3.99
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one (CID 7178460) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one is Cc1ccc(COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
The InChIKey is JXMQVCLRNNECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-18-2-4-19(5-3-18)16-30-24-17-29-22(14-23(24)28)15-26-10-12-27(13-11-26)21-8-6-20(25)7-9-21/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one has a molecular weight of 408.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).