2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C25H35FN2O3 — CID 54030180

IUPAC2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOC(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C25H35FN2O3/c1-31-23(18-8-10-20(26)11-9-18)19-12-16-27(17-13-19)14-4-5-15-28-24(29)21-6-2-3-7-22(21)25(28)30/h8-11,19,23,29-30H,2-7,12-17H2,1H3
InChIKeyLFALXGSKJOQGFN-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.80
Rot. Bonds8

About 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54030180) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54030180
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOC(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C25H35FN2O3/c1-31-23(18-8-10-20(26)11-9-18)19-12-16-27(17-13-19)14-4-5-15-28-24(29)21-6-2-3-7-22(21)25(28)30/h8-11,19,23,29-30H,2-7,12-17H2,1H3
InChIKeyLFALXGSKJOQGFN-UHFFFAOYSA-N
XLogP4.80
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53780902
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-[2-(4-Fluorophenyl)ethyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 53808052
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53872477
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54030180) is 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is COC(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1.
What is the InChIKey of 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is LFALXGSKJOQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-31-23(18-8-10-20(26)11-9-18)19-12-16-27(17-13-19)14-4-5-15-28-24(29)21-6-2-3-7-22(21)25(28)30/h8-11,19,23,29-30H,2-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 430.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54030180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).