2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C28H31F2N3O2 — CID 91376210

IUPAC2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CC=CC2
InChIInChI=1S/C28H31F2N3O2/c29-22-10-6-20(7-11-22)26(21-8-12-23(30)13-9-21)32-18-16-31(17-19-32)14-3-15-33-27(34)24-4-1-2-5-25(24)28(33)35/h1-2,6-13,26,34-35H,3-5,14-19H2
InChIKeyLBPREOYGESFEEI-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.63
Rot. Bonds7

About 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91376210) has the molecular formula C28H31F2N3O2 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91376210
Molecular FormulaC28H31F2N3O2
Molecular Weight479.57 g/mol
Exact Mass479.24
IUPAC Name2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CC=CC2
InChIInChI=1S/C28H31F2N3O2/c29-22-10-6-20(7-11-22)26(21-8-12-23(30)13-9-21)32-18-16-31(17-19-32)14-3-15-33-27(34)24-4-1-2-5-25(24)28(33)35/h1-2,6-13,26,34-35H,3-5,14-19H2
InChIKeyLBPREOYGESFEEI-UHFFFAOYSA-N
XLogP4.63
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 90930226
3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
CID 91525659
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[(4-Fluorophenyl)-piperidin-4-ylmethyl]pyrrole-2,5-diol
CID 53871984
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91376210) is 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LBPREOYGESFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2/c29-22-10-6-20(7-11-22)26(21-8-12-23(30)13-9-21)32-18-16-31(17-19-32)14-3-15-33-27(34)24-4-1-2-5-25(24)28(33)35/h1-2,6-13,26,34-35H,3-5,14-19H2.
What are the key properties of 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 479.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91376210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).