1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine

C28H27Cl2N3 — CID 127046553

IUPAC1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine
SMILESCc1c(CN2CCN(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2N3/c1-21-23(20-31-15-17-32(18-16-31)26-5-3-2-4-6-26)19-28(22-7-9-24(29)10-8-22)33(21)27-13-11-25(30)12-14-27/h2-14,19H,15-18,20H2,1H3
InChIKeyKFVDHNPKLSWPEI-UHFFFAOYSA-N
MW476.45 g/mol
LogP7.08
Rot. Bonds5

About 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine

1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine (PubChem CID 127046553) has the molecular formula C28H27Cl2N3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine
PubChem CID127046553
Molecular FormulaC28H27Cl2N3
Molecular Weight476.45 g/mol
Exact Mass475.16
IUPAC Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine
SMILESCc1c(CN2CCN(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2N3/c1-21-23(20-31-15-17-32(18-16-31)26-5-3-2-4-6-26)19-28(22-7-9-24(29)10-8-22)33(21)27-13-11-25(30)12-14-27/h2-14,19H,15-18,20H2,1H3
InChIKeyKFVDHNPKLSWPEI-UHFFFAOYSA-N
XLogP7.08
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 57.08
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-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine (CID 127046553) is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine is Cc1c(CN2CCN(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine?
The InChIKey is KFVDHNPKLSWPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3/c1-21-23(20-31-15-17-32(18-16-31)26-5-3-2-4-6-26)19-28(22-7-9-24(29)10-8-22)33(21)27-13-11-25(30)12-14-27/h2-14,19H,15-18,20H2,1H3.
What are the key properties of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine?
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine has a molecular weight of 476.45 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 127046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).