N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide

C28H23Br2N3O4 — CID 166346409

IUPACN-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1C(=O)N1CCCC(C(=O)Nc2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C28H23Br2N3O4/c1-16-13-18(29)8-10-20(16)26(35)32-12-4-5-17(15-32)25(34)31-23-6-2-3-7-24(23)33-27(36)21-11-9-19(30)14-22(21)28(33)37/h2-3,6-11,13-14,17H,4-5,12,15H2,1H3,(H,31,34)
InChIKeyWHSGDELBOQSCEM-UHFFFAOYSA-N
MW625.32 g/mol
LogP5.81
Rot. Bonds4

About N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide

N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 166346409) has the molecular formula C28H23Br2N3O4 and a molecular weight of 625.32 g/mol. Its IUPAC name is N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide
PubChem CID166346409
Molecular FormulaC28H23Br2N3O4
Molecular Weight625.32 g/mol
Exact Mass623.01
IUPAC NameN-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(Br)ccc1C(=O)N1CCCC(C(=O)Nc2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C28H23Br2N3O4/c1-16-13-18(29)8-10-20(16)26(35)32-12-4-5-17(15-32)25(34)31-23-6-2-3-7-24(23)33-27(36)21-11-9-19(30)14-22(21)28(33)37/h2-3,6-11,13-14,17H,4-5,12,15H2,1H3,(H,31,34)
InChIKeyWHSGDELBOQSCEM-UHFFFAOYSA-N
XLogP5.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.32
LogP ≤ 55.81
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

1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
N-(1-amino-2-methylpropan-2-yl)-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119524663
(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010502
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
1-(2-amino-5-bromobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103197103
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
N-(2-piperidin-1-ylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60529718
N-(2,4-dimethylphenyl)-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 50803874
(3S)-1-(furan-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 30806067
N-(2-aminophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119422003
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide (CID 166346409) is N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide is Cc1cc(Br)ccc1C(=O)N1CCCC(C(=O)Nc2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)C1.
What is the InChIKey of N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is WHSGDELBOQSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2N3O4/c1-16-13-18(29)8-10-20(16)26(35)32-12-4-5-17(15-32)25(34)31-23-6-2-3-7-24(23)33-27(36)21-11-9-19(30)14-22(21)28(33)37/h2-3,6-11,13-14,17H,4-5,12,15H2,1H3,(H,31,34).
What are the key properties of N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide?
N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 625.32 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)phenyl]-1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 166346409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).