methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate

C21H26FN3O4 — CID 78900851

IUPACmethyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)oc1C
InChIInChI=1S/C21H26FN3O4/c1-14(20(26)23-17-6-4-5-16(22)11-17)25-9-7-24(8-10-25)13-18-12-19(15(2)29-18)21(27)28-3/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,23,26)
InChIKeyXXMWNUZNUFCNCG-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.66
Rot. Bonds6

About methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 78900851) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID78900851
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Namemethyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)oc1C
InChIInChI=1S/C21H26FN3O4/c1-14(20(26)23-17-6-4-5-16(22)11-17)25-9-7-24(8-10-25)13-18-12-19(15(2)29-18)21(27)28-3/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,23,26)
InChIKeyXXMWNUZNUFCNCG-UHFFFAOYSA-N
XLogP2.66
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanamide
CID 51087134
2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 120902801
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55843314
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 78900851) is methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XXMWNUZNUFCNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-14(20(26)23-17-6-4-5-16(22)11-17)25-9-7-24(8-10-25)13-18-12-19(15(2)29-18)21(27)28-3/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,23,26).
What are the key properties of methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 403.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 78900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).