2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol

C22H26F3N3O3 — CID 90999009

IUPAC2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)15-31-19-8-4-3-7-18(19)27-12-9-26(10-13-27)11-14-28-20(29)16-5-1-2-6-17(16)21(28)30/h1-4,7-8,29-30H,5-6,9-15H2
InChIKeyZIQXCHILFPWDSK-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.32
Rot. Bonds6

About 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol

2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90999009) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90999009
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)15-31-19-8-4-3-7-18(19)27-12-9-26(10-13-27)11-14-28-20(29)16-5-1-2-6-17(16)21(28)30/h1-4,7-8,29-30H,5-6,9-15H2
InChIKeyZIQXCHILFPWDSK-UHFFFAOYSA-N
XLogP3.32
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
3-(Iodomethyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53631911
1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 54095533
1-[[2,2-Dimethyl-6-(trifluoromethyl)-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54149462
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
2-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54268571
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[4-[1-Butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 57307537
[6-Fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol (CID 90999009) is 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2.
What is the InChIKey of 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is ZIQXCHILFPWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c23-22(24,25)15-31-19-8-4-3-7-18(19)27-12-9-26(10-13-27)11-14-28-20(29)16-5-1-2-6-17(16)21(28)30/h1-4,7-8,29-30H,5-6,9-15H2.
What are the key properties of 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol?
2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 437.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90999009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).