3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H15BrF4N2O2 — CID 176646736

IUPAC3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1CC(c2cccc(C(F)(F)F)c2)C(Br)(C(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C19H15BrF4N2O2/c1-26-10-13(11-5-4-6-12(9-11)19(22,23)24)18(20,17(26)28)16(27)25-15-8-3-2-7-14(15)21/h2-9,13H,10H2,1H3,(H,25,27)
InChIKeyIREJEULIFNIFFY-UHFFFAOYSA-N
MW459.24 g/mol
LogP4.17
Rot. Bonds3

About 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 176646736) has the molecular formula C19H15BrF4N2O2 and a molecular weight of 459.24 g/mol. Its IUPAC name is 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID176646736
Molecular FormulaC19H15BrF4N2O2
Molecular Weight459.24 g/mol
Exact Mass458.03
IUPAC Name3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1CC(c2cccc(C(F)(F)F)c2)C(Br)(C(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C19H15BrF4N2O2/c1-26-10-13(11-5-4-6-12(9-11)19(22,23)24)18(20,17(26)28)16(27)25-15-8-3-2-7-14(15)21/h2-9,13H,10H2,1H3,(H,25,27)
InChIKeyIREJEULIFNIFFY-UHFFFAOYSA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 176646736) is 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1CC(c2cccc(C(F)(F)F)c2)C(Br)(C(=O)Nc2ccccc2F)C1=O.
What is the InChIKey of 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is IREJEULIFNIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N2O2/c1-26-10-13(11-5-4-6-12(9-11)19(22,23)24)18(20,17(26)28)16(27)25-15-8-3-2-7-14(15)21/h2-9,13H,10H2,1H3,(H,25,27).
What are the key properties of 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 459.24 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176646736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).