2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol

C23H30F3N3O4 — CID 91003987

IUPAC2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC(O)CC2
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)15-33-20-5-2-1-4-19(20)28-12-10-27(11-13-28)8-3-9-29-21(31)17-7-6-16(30)14-18(17)22(29)32/h1-2,4-5,16,30-32H,3,6-15H2
InChIKeyOBOCKVDVTNPREK-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol

2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol (PubChem CID 91003987) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol.

Molecular Properties

Compound Name2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
PubChem CID91003987
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC(O)CC2
InChIInChI=1S/C23H30F3N3O4/c24-23(25,26)15-33-20-5-2-1-4-19(20)28-12-10-27(11-13-28)8-3-9-29-21(31)17-7-6-16(30)14-18(17)22(29)32/h1-2,4-5,16,30-32H,3,6-15H2
InChIKeyOBOCKVDVTNPREK-UHFFFAOYSA-N
XLogP2.90
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
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-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
[2-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90779475
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
[7-Acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate
CID 90788634
2-[3-[4-(5-Fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90791394

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The IUPAC name of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol (CID 91003987) is 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol.
What is the SMILES notation for 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The canonical SMILES for 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol is Oc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)F)CC1)CC(O)CC2.
What is the InChIKey of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The InChIKey is OBOCKVDVTNPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c24-23(25,26)15-33-20-5-2-1-4-19(20)28-12-10-27(11-13-28)8-3-9-29-21(31)17-7-6-16(30)14-18(17)22(29)32/h1-2,4-5,16,30-32H,3,6-15H2.
What are the key properties of 2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol has a molecular weight of 469.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4,5,6,7-tetrahydroisoindole-1,3,5-triol is sourced from PubChem (CID 91003987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).