1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione

C23H21BrClN3O3 — CID 4052446

IUPAC1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESCC1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C23H21BrClN3O3/c1-14-5-2-3-12-27(14)21(29)15-6-4-7-17(13-15)26-20-19(25)22(30)28(23(20)31)18-10-8-16(24)9-11-18/h4,6-11,13-14,26H,2-3,5,12H2,1H3
InChIKeyQZCZKUSHCMNZMH-UHFFFAOYSA-N
MW502.80 g/mol
LogP4.90
Rot. Bonds4

About 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione

1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione (PubChem CID 4052446) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
PubChem CID4052446
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
SMILESCC1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C23H21BrClN3O3/c1-14-5-2-3-12-27(14)21(29)15-6-4-7-17(13-15)26-20-19(25)22(30)28(23(20)31)18-10-8-16(24)9-11-18/h4,6-11,13-14,26H,2-3,5,12H2,1H3
InChIKeyQZCZKUSHCMNZMH-UHFFFAOYSA-N
XLogP4.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
[3-(methylamino)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 83625399
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
CID 19132996
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione (CID 4052446) is 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione is CC1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione?
The InChIKey is QZCZKUSHCMNZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-14-5-2-3-12-27(14)21(29)15-6-4-7-17(13-15)26-20-19(25)22(30)28(23(20)31)18-10-8-16(24)9-11-18/h4,6-11,13-14,26H,2-3,5,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione?
1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione has a molecular weight of 502.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 4052446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).