3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

C21H21BrFN3O2 — CID 123807256

IUPAC3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFN3O2/c22-19-4-2-1-3-17(19)18-13-20(27)26(21(18)28)14-24-9-11-25(12-10-24)16-7-5-15(23)6-8-16/h1-8,13,27-28H,9-12,14H2
InChIKeyUBFFUMLRTZSKLK-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.25
Rot. Bonds4

About 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (PubChem CID 123807256) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
PubChem CID123807256
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFN3O2/c22-19-4-2-1-3-17(19)18-13-20(27)26(21(18)28)14-24-9-11-25(12-10-24)16-7-5-15(23)6-8-16/h1-8,13,27-28H,9-12,14H2
InChIKeyUBFFUMLRTZSKLK-UHFFFAOYSA-N
XLogP4.25
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chlorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 90719089
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
3-(3-Bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 90717390
3-(2-Bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
CID 123520027
1-(4-Bromophenyl)-3-phenylpyrrole-2,5-diol
CID 91265222

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (CID 123807256) is 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is Oc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The InChIKey is UBFFUMLRTZSKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c22-19-4-2-1-3-17(19)18-13-20(27)26(21(18)28)14-24-9-11-25(12-10-24)16-7-5-15(23)6-8-16/h1-8,13,27-28H,9-12,14H2.
What are the key properties of 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol has a molecular weight of 446.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 123807256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).