2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione

C22H22Cl2FN3O2 — CID 53248155

IUPAC2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H22Cl2FN3O2/c23-18-6-3-7-19(20(18)24)27-12-10-26(11-13-27)14-15(25)8-9-28-21(29)16-4-1-2-5-17(16)22(28)30/h1-7,15H,8-14H2
InChIKeyADPBLMNKJHDION-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.14
Rot. Bonds6

About 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (PubChem CID 53248155) has the molecular formula C22H22Cl2FN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
PubChem CID53248155
Molecular FormulaC22H22Cl2FN3O2
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H22Cl2FN3O2/c23-18-6-3-7-19(20(18)24)27-12-10-26(11-13-27)14-15(25)8-9-28-21(29)16-4-1-2-5-17(16)22(28)30/h1-7,15H,8-14H2
InChIKeyADPBLMNKJHDION-UHFFFAOYSA-N
XLogP4.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.14
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-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 172803085
2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 130431320
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 11774742
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-methylideneisoindol-1-one
CID 123755399
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione
CID 155034814
1-amino-3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propan-2-ol
CID 58358793
2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
CID 172697434
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (CID 53248155) is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The InChIKey is ADPBLMNKJHDION-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2/c23-18-6-3-7-19(20(18)24)27-12-10-26(11-13-27)14-15(25)8-9-28-21(29)16-4-1-2-5-17(16)22(28)30/h1-7,15H,8-14H2.
What are the key properties of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione has a molecular weight of 450.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is sourced from PubChem (CID 53248155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).