2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C27H25F2N3O2 — CID 85469755

IUPAC2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C27H25F2N3O2/c28-21-9-10-25(24(29)17-21)31-15-13-30(14-16-31)12-11-19-5-7-20(8-6-19)18-32-26(33)22-3-1-2-4-23(22)27(32)34/h1-10,17H,11-16,18H2
InChIKeySXPAAVSWDFOSCI-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.13
Rot. Bonds6

About 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469755) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469755
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C27H25F2N3O2/c28-21-9-10-25(24(29)17-21)31-15-13-30(14-16-31)12-11-19-5-7-20(8-6-19)18-32-26(33)22-3-1-2-4-23(22)27(32)34/h1-10,17H,11-16,18H2
InChIKeySXPAAVSWDFOSCI-UHFFFAOYSA-N
XLogP4.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469755) is 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is SXPAAVSWDFOSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c28-21-9-10-25(24(29)17-21)31-15-13-30(14-16-31)12-11-19-5-7-20(8-6-19)18-32-26(33)22-3-1-2-4-23(22)27(32)34/h1-10,17H,11-16,18H2.
What are the key properties of 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 461.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).