(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H23BrN2O2 — CID 9004590

IUPAC(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccccc1N1C[C@@H](C(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O
InChIInChI=1S/C21H23BrN2O2/c1-4-15-7-5-6-8-18(15)24-12-16(11-19(24)25)21(26)23-17-9-13(2)20(22)14(3)10-17/h5-10,16H,4,11-12H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyGBRXSRPHNNTGRP-INIZCTEOSA-N
MW415.33 g/mol
LogP4.62
Rot. Bonds4

About (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9004590) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9004590
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccccc1N1C[C@@H](C(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O
InChIInChI=1S/C21H23BrN2O2/c1-4-15-7-5-6-8-18(15)24-12-16(11-19(24)25)21(26)23-17-9-13(2)20(22)14(3)10-17/h5-10,16H,4,11-12H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyGBRXSRPHNNTGRP-INIZCTEOSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
(3R)-N-(4-acetamidophenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220320
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 88954768
(3R)-N-(4-bromo-2-ethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004583
N-(2,6-diethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186319
(3S)-1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004578
3-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004553
methyl 4-[[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 26098178
N-(2-chloro-4,6-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186325
N-(4-bromo-2-fluorophenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120342
(3S)-1-(2-chlorophenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26721715
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9004590) is (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O.
What is the InChIKey of (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GBRXSRPHNNTGRP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-4-15-7-5-6-8-18(15)24-12-16(11-19(24)25)21(26)23-17-9-13(2)20(22)14(3)10-17/h5-10,16H,4,11-12H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3,5-dimethylphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9004590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).