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

C21H30FN3O3 — CID 91616997

IUPAC1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C21H30FN3O3/c1-15(2)28-20-17(22)6-4-7-18(20)24-12-10-23(11-13-24)8-5-9-25-19(26)14-16(3)21(25)27/h4,6-7,14-15,26-27H,5,8-13H2,1-3H3
InChIKeyVFDTXIFIFOKZEQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.35
Rot. Bonds7

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

1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol (PubChem CID 91616997) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol
PubChem CID91616997
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol
SMILESCc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O
InChIInChI=1S/C21H30FN3O3/c1-15(2)28-20-17(22)6-4-7-18(20)24-12-10-23(11-13-24)8-5-9-25-19(26)14-16(3)21(25)27/h4,6-7,14-15,26-27H,5,8-13H2,1-3H3
InChIKeyVFDTXIFIFOKZEQ-UHFFFAOYSA-N
XLogP3.35
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Methoxy-phenyl)-4-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperazine
CID 10450375
1-[5-(4-Fluoro-phenyl)-1-methyl-1H-pyrrol-2-ylmethyl]-4-(2-methoxy-phenyl)-piperazine
CID 14198551
2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[5-(4-Fluoro-phenyl)-1-propyl-1H-pyrrol-2-ylmethyl]-4-(2-methoxy-phenyl)-piperazine
CID 44300912
N-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-N-methyl-acetamide;succinate
CID 10763417
1-Piperazineethanol, 4-(o-methoxyphenyl)-alpha-(4-pyridyl)-
CID 3044999
1-(2-Methoxyphenyl)-4-[[1-(2-methoxyphenyl)pyrrol-3-yl]methyl]piperazine
CID 44388890
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
3-(Iodomethyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53631911
1-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]pyrrole-2,5-diol
CID 53767008
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol (CID 91616997) is 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol is Cc1cc(O)n(CCCN2CCN(c3cccc(F)c3OC(C)C)CC2)c1O.
What is the InChIKey of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol?
The InChIKey is VFDTXIFIFOKZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15(2)28-20-17(22)6-4-7-18(20)24-12-10-23(11-13-24)8-5-9-25-19(26)14-16(3)21(25)27/h4,6-7,14-15,26-27H,5,8-13H2,1-3H3.
What are the key properties of 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol?
1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol has a molecular weight of 391.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91616997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).