1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine

C28H27Cl2N3 — CID 127031911

IUPAC1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1
InChIInChI=1S/C28H27Cl2N3/c1-31-15-17-32(18-16-31)20-23-19-27(21-7-9-24(29)10-8-21)33(26-13-11-25(30)12-14-26)28(23)22-5-3-2-4-6-22/h2-14,19H,15-18,20H2,1H3
InChIKeyWQPXQYDGSNTXDU-UHFFFAOYSA-N
MW476.45 g/mol
LogP6.87
Rot. Bonds5

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

1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine (PubChem CID 127031911) 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-phenylpyrrol-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine
PubChem CID127031911
Molecular FormulaC28H27Cl2N3
Molecular Weight476.45 g/mol
Exact Mass475.16
IUPAC Name1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1
InChIInChI=1S/C28H27Cl2N3/c1-31-15-17-32(18-16-31)20-23-19-27(21-7-9-24(29)10-8-21)33(26-13-11-25(30)12-14-26)28(23)22-5-3-2-4-6-22/h2-14,19H,15-18,20H2,1H3
InChIKeyWQPXQYDGSNTXDU-UHFFFAOYSA-N
XLogP6.87
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 ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine (CID 127031911) is 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine is CN1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1.
What is the InChIKey of 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine?
The InChIKey is WQPXQYDGSNTXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3/c1-31-15-17-32(18-16-31)20-23-19-27(21-7-9-24(29)10-8-21)33(26-13-11-25(30)12-14-26)28(23)22-5-3-2-4-6-22/h2-14,19H,15-18,20H2,1H3.
What are the key properties of 1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine?
1-[[1,5-bis(4-chlorophenyl)-2-phenylpyrrol-3-yl]methyl]-4-methylpiperazine has a molecular weight of 476.45 g/mol, XLogP of 6.87, 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-phenylpyrrol-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 127031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).