ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C25H26FN3O5 — CID 2978674

IUPACethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C25H26FN3O5/c1-2-34-25(33)17-5-9-20(10-6-17)29-22(30)15-21(24(29)32)27-19-11-13-28(14-12-19)23(31)16-3-7-18(26)8-4-16/h3-10,19,21,27H,2,11-15H2,1H3
InChIKeyFJCBJYFFWGECRB-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.53
Rot. Bonds6

About ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2978674) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2978674
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Nameethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C25H26FN3O5/c1-2-34-25(33)17-5-9-20(10-6-17)29-22(30)15-21(24(29)32)27-19-11-13-28(14-12-19)23(31)16-3-7-18(26)8-4-16/h3-10,19,21,27H,2,11-15H2,1H3
InChIKeyFJCBJYFFWGECRB-UHFFFAOYSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2978674) is ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FJCBJYFFWGECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-2-34-25(33)17-5-9-20(10-6-17)29-22(30)15-21(24(29)32)27-19-11-13-28(14-12-19)23(31)16-3-7-18(26)8-4-16/h3-10,19,21,27H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 467.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2978674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).