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

C20H28FN3O3 — CID 91381895

IUPAC1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCOc1ccc(F)cc1N1CCN(CCCn2c(O)c(C)c(C)c2O)CC1
InChIInChI=1S/C20H28FN3O3/c1-14-15(2)20(26)24(19(14)25)8-4-7-22-9-11-23(12-10-22)17-13-16(21)5-6-18(17)27-3/h5-6,13,25-26H,4,7-12H2,1-3H3
InChIKeyQWAPDCRNEBGWCX-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.88
Rot. Bonds6

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

1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91381895) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
PubChem CID91381895
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCOc1ccc(F)cc1N1CCN(CCCn2c(O)c(C)c(C)c2O)CC1
InChIInChI=1S/C20H28FN3O3/c1-14-15(2)20(26)24(19(14)25)8-4-7-22-9-11-23(12-10-22)17-13-16(21)5-6-18(17)27-3/h5-6,13,25-26H,4,7-12H2,1-3H3
InChIKeyQWAPDCRNEBGWCX-UHFFFAOYSA-N
XLogP2.88
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (CID 91381895) is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is COc1ccc(F)cc1N1CCN(CCCn2c(O)c(C)c(C)c2O)CC1.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is QWAPDCRNEBGWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-14-15(2)20(26)24(19(14)25)8-4-7-22-9-11-23(12-10-22)17-13-16(21)5-6-18(17)27-3/h5-6,13,25-26H,4,7-12H2,1-3H3.
What are the key properties of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 377.46 g/mol, XLogP of 2.88, 6 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-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91381895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).