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

C23H27F4N3O3 — CID 91596634

IUPAC2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C23H27F4N3O3/c24-16-6-7-19(20(14-16)33-15-23(25,26)27)29-12-10-28(11-13-29)8-3-9-30-21(31)17-4-1-2-5-18(17)22(30)32/h1-2,6-7,14,31-32H,3-5,8-13,15H2
InChIKeyFXSQBPPMXLIEJX-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.85
Rot. Bonds7

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

2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91596634) has the molecular formula C23H27F4N3O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91596634
Molecular FormulaC23H27F4N3O3
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Name2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3OCC(F)(F)F)CC1)CC=CC2
InChIInChI=1S/C23H27F4N3O3/c24-16-6-7-19(20(14-16)33-15-23(25,26)27)29-12-10-28(11-13-29)8-3-9-30-21(31)17-4-1-2-5-18(17)22(30)32/h1-2,6-7,14,31-32H,3-5,8-13,15H2
InChIKeyFXSQBPPMXLIEJX-UHFFFAOYSA-N
XLogP3.85
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91596634) is 2-[3-[4-[4-fluoro-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-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3OCC(F)(F)F)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is FXSQBPPMXLIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O3/c24-16-6-7-19(20(14-16)33-15-23(25,26)27)29-12-10-28(11-13-29)8-3-9-30-21(31)17-4-1-2-5-18(17)22(30)32/h1-2,6-7,14,31-32H,3-5,8-13,15H2.
What are the key properties of 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 469.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91596634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).