2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide

C21H26FN3O4 — CID 7178534

IUPAC2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C21H26FN3O4/c1-2-7-23-21(27)15-29-20-14-28-18(12-19(20)26)13-24-8-10-25(11-9-24)17-5-3-16(22)4-6-17/h3-6,12,14H,2,7-11,13,15H2,1H3,(H,23,27)
InChIKeyYEAHPLATRGCUKB-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.01
Rot. Bonds8

About 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide

2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide (PubChem CID 7178534) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
PubChem CID7178534
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C21H26FN3O4/c1-2-7-23-21(27)15-29-20-14-28-18(12-19(20)26)13-24-8-10-25(11-9-24)17-5-3-16(22)4-6-17/h3-6,12,14H,2,7-11,13,15H2,1H3,(H,23,27)
InChIKeyYEAHPLATRGCUKB-UHFFFAOYSA-N
XLogP2.01
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-methoxyacetamide
CID 3754034
2-[4-Oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile
CID 7178484
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686035
N-cyclohexyl-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178338
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
N-methyl-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 7178516
2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)-N-(propan-2-yl)acetamide
CID 7178544
2-((6-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-cyclopentylacetamide
CID 16810496
2-[(6-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N,N-diethylacetamide
CID 16810505
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 16830099
2-[(6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-phenylacetamide
CID 18575662
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 18575663

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide?
The IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide (CID 7178534) is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide.
What is the SMILES notation for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide?
The canonical SMILES for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide is CCCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide?
The InChIKey is YEAHPLATRGCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-2-7-23-21(27)15-29-20-14-28-18(12-19(20)26)13-24-8-10-25(11-9-24)17-5-3-16(22)4-6-17/h3-6,12,14H,2,7-11,13,15H2,1H3,(H,23,27).
What are the key properties of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide?
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide has a molecular weight of 403.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide is sourced from PubChem (CID 7178534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).