1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine

C30H31Cl2N3 — CID 122188738

IUPAC1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine
SMILESCc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C30H31Cl2N3/c1-22-3-5-24(6-4-22)20-35-21-25(18-30(35)26-7-12-29(32)23(2)17-26)19-33-13-15-34(16-14-33)28-10-8-27(31)9-11-28/h3-12,17-18,21H,13-16,19-20H2,1-2H3
InChIKeyDCFVTADSSVUZAM-UHFFFAOYSA-N
MW504.51 g/mol
LogP7.45
Rot. Bonds6

About 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine

1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine (PubChem CID 122188738) has the molecular formula C30H31Cl2N3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine
PubChem CID122188738
Molecular FormulaC30H31Cl2N3
Molecular Weight504.51 g/mol
Exact Mass503.19
IUPAC Name1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine
SMILESCc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C30H31Cl2N3/c1-22-3-5-24(6-4-22)20-35-21-25(18-30(35)26-7-12-29(32)23(2)17-26)19-33-13-15-34(16-14-33)28-10-8-27(31)9-11-28/h3-12,17-18,21H,13-16,19-20H2,1-2H3
InChIKeyDCFVTADSSVUZAM-UHFFFAOYSA-N
XLogP7.45
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine?
The IUPAC name of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine (CID 122188738) is 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine.
What is the SMILES notation for 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine?
The canonical SMILES for 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine is Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine?
The InChIKey is DCFVTADSSVUZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3/c1-22-3-5-24(6-4-22)20-35-21-25(18-30(35)26-7-12-29(32)23(2)17-26)19-33-13-15-34(16-14-33)28-10-8-27(31)9-11-28/h3-12,17-18,21H,13-16,19-20H2,1-2H3.
What are the key properties of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine?
1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine has a molecular weight of 504.51 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(4-chlorophenyl)piperazine is sourced from PubChem (CID 122188738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).