ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate

C23H22F3N3O5 — CID 23543957

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C23H22F3N3O5/c1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26/h3-8,13H,2,9-12,14H2,1H3
InChIKeyISAHISARLMYGIN-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.30
Rot. Bonds5

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (PubChem CID 23543957) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
PubChem CID23543957
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C23H22F3N3O5/c1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26/h3-8,13H,2,9-12,14H2,1H3
InChIKeyISAHISARLMYGIN-UHFFFAOYSA-N
XLogP3.30
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (CID 23543957) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The InChIKey is ISAHISARLMYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is sourced from PubChem (CID 23543957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).