2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one

C25H31FN2O4 — CID 46083977

IUPAC2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESO=C(CCC1CCCC1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C25H31FN2O4/c26-21-8-5-20(6-9-21)17-32-24-18-31-22(15-23(24)29)16-27-11-13-28(14-12-27)25(30)10-7-19-3-1-2-4-19/h5-6,8-9,15,18-19H,1-4,7,10-14,16-17H2
InChIKeyJJVFHQXUYYPBSD-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.97
Rot. Bonds8

About 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one

2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one (PubChem CID 46083977) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
PubChem CID46083977
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESO=C(CCC1CCCC1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C25H31FN2O4/c26-21-8-5-20(6-9-21)17-32-24-18-31-22(15-23(24)29)16-27-11-13-28(14-12-27)25(30)10-7-19-3-1-2-4-19/h5-6,8-9,15,18-19H,1-4,7,10-14,16-17H2
InChIKeyJJVFHQXUYYPBSD-UHFFFAOYSA-N
XLogP3.97
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one with MolForge

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Related Compounds

5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
3-cyclohexyl-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108533931
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one (CID 46083977) is 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one is O=C(CCC1CCCC1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is JJVFHQXUYYPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c26-21-8-5-20(6-9-21)17-32-24-18-31-22(15-23(24)29)16-27-11-13-28(14-12-27)25(30)10-7-19-3-1-2-4-19/h5-6,8-9,15,18-19H,1-4,7,10-14,16-17H2.
What are the key properties of 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 442.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46083977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).