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

C23H28F3N3O3 — CID 91049142

IUPAC2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C23H28F3N3O3/c24-23(25,26)16-32-20-9-4-3-8-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)17-6-1-2-7-18(17)22(29)31/h1-4,8-9,30-31H,5-7,10-16H2
InChIKeyGKZIKVROZBOZAP-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.71
Rot. Bonds7

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

2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91049142) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91049142
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C23H28F3N3O3/c24-23(25,26)16-32-20-9-4-3-8-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)17-6-1-2-7-18(17)22(29)31/h1-4,8-9,30-31H,5-7,10-16H2
InChIKeyGKZIKVROZBOZAP-UHFFFAOYSA-N
XLogP3.71
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.71
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
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
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
[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
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91049142) is 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is GKZIKVROZBOZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c24-23(25,26)16-32-20-9-4-3-8-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)17-6-1-2-7-18(17)22(29)31/h1-4,8-9,30-31H,5-7,10-16H2.
What are the key properties of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 451.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91049142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).