2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione

C27H21F2N3O4 — CID 46423524

IUPAC2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C27H21F2N3O4/c28-22-9-7-19(15-23(22)29)25(34)31-12-10-30(11-13-31)24(33)18-6-8-20-21(14-18)27(36)32(26(20)35)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyQFFLOHLLEZDICV-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.36
Rot. Bonds4

About 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 46423524) has the molecular formula C27H21F2N3O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID46423524
Molecular FormulaC27H21F2N3O4
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C27H21F2N3O4/c28-22-9-7-19(15-23(22)29)25(34)31-12-10-30(11-13-31)24(33)18-6-8-20-21(14-18)27(36)32(26(20)35)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyQFFLOHLLEZDICV-UHFFFAOYSA-N
XLogP3.36
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55877621
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione
CID 33180766
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 27798954
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 31307418
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534722
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 46423524) is 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione is O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1.
What is the InChIKey of 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is QFFLOHLLEZDICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O4/c28-22-9-7-19(15-23(22)29)25(34)31-12-10-30(11-13-31)24(33)18-6-8-20-21(14-18)27(36)32(26(20)35)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2.
What are the key properties of 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 489.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 46423524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).