1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol

C22H32FN3O3 — CID 90696305

IUPAC1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C22H32FN3O3/c1-15(2)29-20-7-6-18(23)14-19(20)25-12-10-24(11-13-25)8-5-9-26-21(27)16(3)17(4)22(26)28/h6-7,14-15,27-28H,5,8-13H2,1-4H3
InChIKeyYFSAYDBEXOBQDX-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.65
Rot. Bonds7

About 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 90696305) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
PubChem CID90696305
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C22H32FN3O3/c1-15(2)29-20-7-6-18(23)14-19(20)25-12-10-24(11-13-25)8-5-9-26-21(27)16(3)17(4)22(26)28/h6-7,14-15,27-28H,5,8-13H2,1-4H3
InChIKeyYFSAYDBEXOBQDX-UHFFFAOYSA-N
XLogP3.65
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol with MolForge

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
[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-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (CID 90696305) is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is YFSAYDBEXOBQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-15(2)29-20-7-6-18(23)14-19(20)25-12-10-24(11-13-25)8-5-9-26-21(27)16(3)17(4)22(26)28/h6-7,14-15,27-28H,5,8-13H2,1-4H3.
What are the key properties of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 405.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 90696305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).