1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine

C23H26FN3O — CID 14198551

IUPAC1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2C)CC1
InChIInChI=1S/C23H26FN3O/c1-25-20(11-12-21(25)18-7-9-19(24)10-8-18)17-26-13-15-27(16-14-26)22-5-3-4-6-23(22)28-2/h3-12H,13-17H2,1-2H3
InChIKeySBUKRQHOQWLSOZ-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.16
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 14198551) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID14198551
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2C)CC1
InChIInChI=1S/C23H26FN3O/c1-25-20(11-12-21(25)18-7-9-19(24)10-8-18)17-26-13-15-27(16-14-26)22-5-3-4-6-23(22)28-2/h3-12H,13-17H2,1-2H3
InChIKeySBUKRQHOQWLSOZ-UHFFFAOYSA-N
XLogP4.16
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine (CID 14198551) is 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2C)CC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is SBUKRQHOQWLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-25-20(11-12-21(25)18-7-9-19(24)10-8-18)17-26-13-15-27(16-14-26)22-5-3-4-6-23(22)28-2/h3-12H,13-17H2,1-2H3.
What are the key properties of 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 379.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-1-methylpyrrol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 14198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).