(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

C26H28BrFN2O3 — CID 162658210

IUPAC(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)/C(=C/c2ccc(F)cc2)CC1(C(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrFN2O3/c1-16(2)30-23(32)19(14-17-6-12-21(28)13-7-17)15-26(30,24(33)29-25(3,4)5)22(31)18-8-10-20(27)11-9-18/h6-14,16H,15H2,1-5H3,(H,29,33)/b19-14+
InChIKeyLUDJRTLVEZNUGG-XMHGGMMESA-N
MW515.42 g/mol
LogP5.15
Rot. Bonds5

About (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 162658210) has the molecular formula C26H28BrFN2O3 and a molecular weight of 515.42 g/mol. Its IUPAC name is (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID162658210
Molecular FormulaC26H28BrFN2O3
Molecular Weight515.42 g/mol
Exact Mass514.13
IUPAC Name(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)/C(=C/c2ccc(F)cc2)CC1(C(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H28BrFN2O3/c1-16(2)30-23(32)19(14-17-6-12-21(28)13-7-17)15-26(30,24(33)29-25(3,4)5)22(31)18-8-10-20(27)11-9-18/h6-14,16H,15H2,1-5H3,(H,29,33)/b19-14+
InChIKeyLUDJRTLVEZNUGG-XMHGGMMESA-N
XLogP5.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]benzamide
CID 3591440
4-(4-bromophenyl)-N-[2-(dimethylamino)-2-phenylethyl]-4-oxobutanamide
CID 4587212
N-[2-[[(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453330
5-(4-Bromo-2-fluorophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155529560
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 155534603
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 155550893
5-(4-Bromophenyl)-3-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-ethylimidazolidine-2,4-dione
CID 155564447
N-{1-[(4-bromophenyl)methylene]-2-oxo-2-pyrrolidinylethyl}(2-fluorophenyl)carb oxamide
CID 5764751
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
2-[(4-Bromo-2-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 9978491
N-[2-(4-bromophenyl)-1-(1-pyrrolidinylcarbonyl)vinyl]-2-fluorobenzamide
CID 1724454
1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carboxamide
CID 2886040

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (CID 162658210) is (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is CC(C)N1C(=O)/C(=C/c2ccc(F)cc2)CC1(C(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is LUDJRTLVEZNUGG-XMHGGMMESA-N. The full InChI is InChI=1S/C26H28BrFN2O3/c1-16(2)30-23(32)19(14-17-6-12-21(28)13-7-17)15-26(30,24(33)29-25(3,4)5)22(31)18-8-10-20(27)11-9-18/h6-14,16H,15H2,1-5H3,(H,29,33)/b19-14+.
What are the key properties of (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
(4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromobenzoyl)-N-tert-butyl-4-[(4-fluorophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).