2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione

C24H27ClFN3O2 — CID 172803085

IUPAC2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESCCc1cccc(N2CCN(C[C@H](F)CCN3C(=O)c4ccccc4C3=O)CC2)c1Cl
InChIInChI=1S/C24H27ClFN3O2/c1-2-17-6-5-9-21(22(17)25)28-14-12-27(13-15-28)16-18(26)10-11-29-23(30)19-7-3-4-8-20(19)24(29)31/h3-9,18H,2,10-16H2,1H3/t18-/m1/s1
InChIKeyRDEMJICTJXPWFQ-GOSISDBHSA-N
MW443.95 g/mol
LogP4.05
Rot. Bonds7

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

2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (PubChem CID 172803085) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
PubChem CID172803085
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC Name2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESCCc1cccc(N2CCN(C[C@H](F)CCN3C(=O)c4ccccc4C3=O)CC2)c1Cl
InChIInChI=1S/C24H27ClFN3O2/c1-2-17-6-5-9-21(22(17)25)28-14-12-27(13-15-28)16-18(26)10-11-29-23(30)19-7-3-4-8-20(19)24(29)31/h3-9,18H,2,10-16H2,1H3/t18-/m1/s1
InChIKeyRDEMJICTJXPWFQ-GOSISDBHSA-N
XLogP4.05
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 53248155
2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 130431320
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
CID 172697434
1-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-4-(1H-indol-2-ylmethylamino)butan-2-ol
CID 145370719
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 11774742
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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (CID 172803085) is 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is CCc1cccc(N2CCN(C[C@H](F)CCN3C(=O)c4ccccc4C3=O)CC2)c1Cl.
What is the InChIKey of 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The InChIKey is RDEMJICTJXPWFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-2-17-6-5-9-21(22(17)25)28-14-12-27(13-15-28)16-18(26)10-11-29-23(30)19-7-3-4-8-20(19)24(29)31/h3-9,18H,2,10-16H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione has a molecular weight of 443.95 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is sourced from PubChem (CID 172803085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).