1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone

C18H19FN2O3 — CID 2938357

IUPAC1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1
InChIInChI=1S/C18H19FN2O3/c1-12-11-20(16-6-5-14(13(2)22)10-15(16)19)7-8-21(12)18(23)17-4-3-9-24-17/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyCDLKKVADCGAYSB-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone (PubChem CID 2938357) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone
PubChem CID2938357
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1
InChIInChI=1S/C18H19FN2O3/c1-12-11-20(16-6-5-14(13(2)22)10-15(16)19)7-8-21(12)18(23)17-4-3-9-24-17/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyCDLKKVADCGAYSB-UHFFFAOYSA-N
XLogP2.97
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone (CID 2938357) is 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is CDLKKVADCGAYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-11-20(16-6-5-14(13(2)22)10-15(16)19)7-8-21(12)18(23)17-4-3-9-24-17/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 330.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2938357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).