N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

C22H28FN3O4 — CID 7178389

IUPACN,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C22H28FN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-9-11-26(12-10-24)18-7-5-17(23)6-8-18/h5-8,13,15H,3-4,9-12,14,16H2,1-2H3
InChIKeyMBGZUAKUHLFURT-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.35
Rot. Bonds8

About N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 7178389) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
PubChem CID7178389
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC NameN,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C22H28FN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-9-11-26(12-10-24)18-7-5-17(23)6-8-18/h5-8,13,15H,3-4,9-12,14,16H2,1-2H3
InChIKeyMBGZUAKUHLFURT-UHFFFAOYSA-N
XLogP2.35
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (CID 7178389) is N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is CCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is MBGZUAKUHLFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-3-25(4-2)22(28)16-30-21-15-29-19(13-20(21)27)14-24-9-11-26(12-10-24)18-7-5-17(23)6-8-18/h5-8,13,15H,3-4,9-12,14,16H2,1-2H3.
What are the key properties of N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?
N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 417.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 7178389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).