ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

C25H26FN3O4 — CID 110543056

IUPACethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H26FN3O4/c1-3-33-25(32)28-15-13-20(14-16-28)29-23(30)21(17-9-11-18(26)12-10-17)22(24(29)31)27(2)19-7-5-4-6-8-19/h4-12,20H,3,13-16H2,1-2H3
InChIKeyAGAXCAXXZMOWAR-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.66
Rot. Bonds5

About ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110543056) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110543056
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nameethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H26FN3O4/c1-3-33-25(32)28-15-13-20(14-16-28)29-23(30)21(17-9-11-18(26)12-10-17)22(24(29)31)27(2)19-7-5-4-6-8-19/h4-12,20H,3,13-16H2,1-2H3
InChIKeyAGAXCAXXZMOWAR-UHFFFAOYSA-N
XLogP3.66
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110543056) is ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is AGAXCAXXZMOWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-3-33-25(32)28-15-13-20(14-16-28)29-23(30)21(17-9-11-18(26)12-10-17)22(24(29)31)27(2)19-7-5-4-6-8-19/h4-12,20H,3,13-16H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110543056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).