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

C24H31F4N3O3 — CID 90769828

IUPAC2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)C(F)F)CC1)CCCC2
InChIInChI=1S/C24H31F4N3O3/c25-23(26)24(27,28)16-34-20-9-4-3-8-19(20)30-14-12-29(13-15-30)10-5-11-31-21(32)17-6-1-2-7-18(17)22(31)33/h3-4,8-9,23,32-33H,1-2,5-7,10-16H2
InChIKeyVPIPMXXDBXDIIU-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.27
Rot. Bonds9

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

2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90769828) has the molecular formula C24H31F4N3O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90769828
Molecular FormulaC24H31F4N3O3
Molecular Weight485.52 g/mol
Exact Mass485.23
IUPAC Name2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)C(F)F)CC1)CCCC2
InChIInChI=1S/C24H31F4N3O3/c25-23(26)24(27,28)16-34-20-9-4-3-8-19(20)30-14-12-29(13-15-30)10-5-11-31-21(32)17-6-1-2-7-18(17)22(31)33/h3-4,8-9,23,32-33H,1-2,5-7,10-16H2
InChIKeyVPIPMXXDBXDIIU-UHFFFAOYSA-N
XLogP4.27
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 54095533
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
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
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
3-[(Cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90737414
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90769828) is 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3ccccc3OCC(F)(F)C(F)F)CC1)CCCC2.
What is the InChIKey of 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is VPIPMXXDBXDIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O3/c25-23(26)24(27,28)16-34-20-9-4-3-8-19(20)30-14-12-29(13-15-30)10-5-11-31-21(32)17-6-1-2-7-18(17)22(31)33/h3-4,8-9,23,32-33H,1-2,5-7,10-16H2.
What are the key properties of 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 485.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90769828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).