5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione

C26H22FN3O3 — CID 1263070

IUPAC5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-17-6-9-19(10-7-17)30-25(32)20-11-8-18(16-21(20)26(30)33)24(31)29-14-12-28(13-15-29)23-5-3-2-4-22(23)27/h2-11,16H,12-15H2,1H3
InChIKeyKOEASSKUJYGXOS-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.90
Rot. Bonds3

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

5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 1263070) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
PubChem CID1263070
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-17-6-9-19(10-7-17)30-25(32)20-11-8-18(16-21(20)26(30)33)24(31)29-14-12-28(13-15-29)23-5-3-2-4-22(23)27/h2-11,16H,12-15H2,1H3
InChIKeyKOEASSKUJYGXOS-UHFFFAOYSA-N
XLogP3.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.90
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

N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
1-(5-(4-phenylpiperazin-1-yl)pentyl)benzo[cd]indol-2(1H)-one
CID 9843889
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
2-[4-(Dimethylamino)phenyl]-5-methylisoindole-1,3-dione
CID 25270870
[4-(2-Fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 1321088
Phthalimide, N-[4-(4-phenylpiperazin-1-yl)butyl]-
CID 600461
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-isoindole-1,3-dione
CID 6424809
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
1-(3,4-Dimethylbenzoyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1012371
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-isoindole-1,3-dione
CID 14162477
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione (CID 1263070) is 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1.
What is the InChIKey of 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is KOEASSKUJYGXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-17-6-9-19(10-7-17)30-25(32)20-11-8-18(16-21(20)26(30)33)24(31)29-14-12-28(13-15-29)23-5-3-2-4-22(23)27/h2-11,16H,12-15H2,1H3.
What are the key properties of 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 443.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1263070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).