[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

C20H16BrF3N2O4 — CID 17260394

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16BrF3N2O4/c21-14-4-6-16(7-5-14)26-10-12(8-18(26)28)19(29)30-11-17(27)25-15-3-1-2-13(9-15)20(22,23)24/h1-7,9,12H,8,10-11H2,(H,25,27)
InChIKeyMMYZVKNSGGQFCI-UHFFFAOYSA-N
MW485.26 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 17260394) has the molecular formula C20H16BrF3N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID17260394
Molecular FormulaC20H16BrF3N2O4
Molecular Weight485.26 g/mol
Exact Mass484.02
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16BrF3N2O4/c21-14-4-6-16(7-5-14)26-10-12(8-18(26)28)19(29)30-11-17(27)25-15-3-1-2-13(9-15)20(22,23)24/h1-7,9,12H,8,10-11H2,(H,25,27)
InChIKeyMMYZVKNSGGQFCI-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (CID 17260394) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MMYZVKNSGGQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4/c21-14-4-6-16(7-5-14)26-10-12(8-18(26)28)19(29)30-11-17(27)25-15-3-1-2-13(9-15)20(22,23)24/h1-7,9,12H,8,10-11H2,(H,25,27).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 485.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 17260394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).