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

C22H21F3N4O5 — CID 142187997

IUPACaminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
SMILESNCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C22H21F3N4O5/c23-22(24,25)12-29-15-5-2-1-4-14(15)18(17(20(29)31)21(32)34-13-26)27-7-9-28(10-8-27)19(30)16-6-3-11-33-16/h1-6,11H,7-10,12-13,26H2
InChIKeyVACZNFDMEOANEG-UHFFFAOYSA-N
MW478.43 g/mol
LogP2.19
Rot. Bonds5

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

aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (PubChem CID 142187997) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameaminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
PubChem CID142187997
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Nameaminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
SMILESNCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C22H21F3N4O5/c23-22(24,25)12-29-15-5-2-1-4-14(15)18(17(20(29)31)21(32)34-13-26)27-7-9-28(10-8-27)19(30)16-6-3-11-33-16/h1-6,11H,7-10,12-13,26H2
InChIKeyVACZNFDMEOANEG-UHFFFAOYSA-N
XLogP2.19
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Fluorofuranyl fentanyl
CID 91825762
ortho-Fluorofuranyl fentanyl (N-(2-fluorophenyl)-N-(1-phenethylpiperidin-4-yl)furan-2-carboxamide)
CID 13653679
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 795870
N-[2-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 829463
N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]furan-2-carboxamide
CID 2446512
3-[4-(Furan-2-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2950507
N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 1203235
N-tert-butyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]furan-2-carboxamide
CID 3153146
1-(2-furoyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 2840413
N-(3-Fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
2-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 647022
Furan-2-carboxylic acid [(4-fluoro-benzylcarbamoyl)-methyl]-(3-fluoro-phenyl)-amide
CID 648900

Frequently Asked Questions

What is the IUPAC name of aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The IUPAC name of aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate (CID 142187997) is aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate.
What is the SMILES notation for aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The canonical SMILES for aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is NCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.
What is the InChIKey of aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
The InChIKey is VACZNFDMEOANEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c23-22(24,25)12-29-15-5-2-1-4-14(15)18(17(20(29)31)21(32)34-13-26)27-7-9-28(10-8-27)19(30)16-6-3-11-33-16/h1-6,11H,7-10,12-13,26H2.
What are the key properties of aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate?
aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate is sourced from PubChem (CID 142187997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).