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

C28H26F3N3O2 — CID 85469931

IUPAC2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)22-9-11-23(12-10-22)33-17-15-32(16-18-33)14-13-20-5-7-21(8-6-20)19-34-26(35)24-3-1-2-4-25(24)27(34)36/h1-12H,13-19H2
InChIKeyOENKYNMAQZLTSZ-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.87
Rot. Bonds6

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

2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469931) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469931
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)22-9-11-23(12-10-22)33-17-15-32(16-18-33)14-13-20-5-7-21(8-6-20)19-34-26(35)24-3-1-2-4-25(24)27(34)36/h1-12H,13-19H2
InChIKeyOENKYNMAQZLTSZ-UHFFFAOYSA-N
XLogP4.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.87
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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469931) is 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is OENKYNMAQZLTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c29-28(30,31)22-9-11-23(12-10-22)33-17-15-32(16-18-33)14-13-20-5-7-21(8-6-20)19-34-26(35)24-3-1-2-4-25(24)27(34)36/h1-12H,13-19H2.
What are the key properties of 2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 493.53 g/mol, XLogP of 4.87, 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).