1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine

C23H24Cl2FN3 — CID 11843971

IUPAC1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24Cl2FN3/c1-16-17(15-28-11-9-27(2)10-12-28)13-23(21-8-3-18(24)14-22(21)25)29(16)20-6-4-19(26)5-7-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyIJIBPPFCGDLFIP-UHFFFAOYSA-N
MW432.37 g/mol
LogP5.65
Rot. Bonds4

About 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine

1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine (PubChem CID 11843971) has the molecular formula C23H24Cl2FN3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
PubChem CID11843971
Molecular FormulaC23H24Cl2FN3
Molecular Weight432.37 g/mol
Exact Mass431.13
IUPAC Name1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24Cl2FN3/c1-16-17(15-28-11-9-27(2)10-12-28)13-23(21-8-3-18(24)14-22(21)25)29(16)20-6-4-19(26)5-7-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyIJIBPPFCGDLFIP-UHFFFAOYSA-N
XLogP5.65
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine (CID 11843971) is 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine is Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The InChIKey is IJIBPPFCGDLFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3/c1-16-17(15-28-11-9-27(2)10-12-28)13-23(21-8-3-18(24)14-22(21)25)29(16)20-6-4-19(26)5-7-20/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine has a molecular weight of 432.37 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 11843971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).