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

C30H30Cl3N3 — CID 122188739

IUPAC1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine
SMILESCc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C30H30Cl3N3/c1-21-3-5-23(6-4-21)19-36-20-24(16-30(36)25-7-9-27(31)22(2)15-25)18-34-11-13-35(14-12-34)26-8-10-28(32)29(33)17-26/h3-10,15-17,20H,11-14,18-19H2,1-2H3
InChIKeyVVUWIOCZJUFILS-UHFFFAOYSA-N
MW538.95 g/mol
LogP8.10
Rot. Bonds6

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

1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine (PubChem CID 122188739) has the molecular formula C30H30Cl3N3 and a molecular weight of 538.95 g/mol. Its IUPAC name is 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine.

Molecular Properties

Compound Name1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine
PubChem CID122188739
Molecular FormulaC30H30Cl3N3
Molecular Weight538.95 g/mol
Exact Mass537.15
IUPAC Name1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine
SMILESCc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C30H30Cl3N3/c1-21-3-5-23(6-4-21)19-36-20-24(16-30(36)25-7-9-27(31)22(2)15-25)18-34-11-13-35(14-12-34)26-8-10-28(32)29(33)17-26/h3-10,15-17,20H,11-14,18-19H2,1-2H3
InChIKeyVVUWIOCZJUFILS-UHFFFAOYSA-N
XLogP8.10
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine with MolForge

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Related Compounds

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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-(3,4-dichlorophenyl)piperazine?
The IUPAC name of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine (CID 122188739) is 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine.
What is the SMILES notation for 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine?
The canonical SMILES for 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine is Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)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-(3,4-dichlorophenyl)piperazine?
The InChIKey is VVUWIOCZJUFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3N3/c1-21-3-5-23(6-4-21)19-36-20-24(16-30(36)25-7-9-27(31)22(2)15-25)18-34-11-13-35(14-12-34)26-8-10-28(32)29(33)17-26/h3-10,15-17,20H,11-14,18-19H2,1-2H3.
What are the key properties of 1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine?
1-[[5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]-4-(3,4-dichlorophenyl)piperazine has a molecular weight of 538.95 g/mol, XLogP of 8.10, 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-(3,4-dichlorophenyl)piperazine is sourced from PubChem (CID 122188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).