1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone

C25H25FN2O5 — CID 55760106

IUPAC1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)o1
InChIInChI=1S/C25H25FN2O5/c1-17(29)18-7-9-21(20(26)15-18)27-11-13-28(14-12-27)25(30)24-10-8-19(33-24)16-32-23-6-4-3-5-22(23)31-2/h3-10,15H,11-14,16H2,1-2H3
InChIKeyHWBSTCNPMMVMPX-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.17
Rot. Bonds7

About 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 55760106) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID55760106
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)o1
InChIInChI=1S/C25H25FN2O5/c1-17(29)18-7-9-21(20(26)15-18)27-11-13-28(14-12-27)25(30)24-10-8-19(33-24)16-32-23-6-4-3-5-22(23)31-2/h3-10,15H,11-14,16H2,1-2H3
InChIKeyHWBSTCNPMMVMPX-UHFFFAOYSA-N
XLogP4.17
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 55760106) is 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone is COc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)o1.
What is the InChIKey of 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is HWBSTCNPMMVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-17(29)18-7-9-21(20(26)15-18)27-11-13-28(14-12-27)25(30)24-10-8-19(33-24)16-32-23-6-4-3-5-22(23)31-2/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 452.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 55760106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).