2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C27H37FN2O2S — CID 123449482

IUPAC2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Sc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C27H37FN2O2S/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2
InChIKeyUYWPHRJBFQCJLH-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.98
Rot. Bonds6

About 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123449482) has the molecular formula C27H37FN2O2S and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123449482
Molecular FormulaC27H37FN2O2S
Molecular Weight472.67 g/mol
Exact Mass472.26
IUPAC Name2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(Sc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C27H37FN2O2S/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2
InChIKeyUYWPHRJBFQCJLH-UHFFFAOYSA-N
XLogP5.98
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol with MolForge

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Related Compounds

2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57313596
2-[4-[4-(4-Fluorophenyl)sulfinylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53957386
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
2-[4-[4-(4-Fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54195651
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
2-[[2-[[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123522490
4-[[2-[[4-(4-Fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123955943
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53861849
2-Methyl-4-(4-methylsulfanylphenyl)-4,7-dihydroisoindole-1,3-diol
CID 57035335
2-[[1-(2-Phenylethyl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233389
(4R)-2-methyl-4-(4-methylsulfanylphenyl)-4,5-dihydroisoindole-1,3-diol
CID 57248970

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123449482) is 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(Sc3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is UYWPHRJBFQCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2S/c28-21-9-11-22(12-10-21)33-23-13-15-29(16-14-23)17-19-5-1-2-6-20(19)18-30-26(31)24-7-3-4-8-25(24)27(30)32/h9-12,19-20,23,31-32H,1-8,13-18H2.
What are the key properties of 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 472.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123449482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).