1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine

C46H44F2N8 — CID 162676144

IUPAC1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-c3nc(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)[nH]5)cc4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H44F2N8/c1-53-23-27-55(28-24-53)39-19-11-33(12-20-39)43-44(34-13-21-40(22-14-34)56-29-25-54(2)26-30-56)52-46(51-43)36-5-3-35(4-6-36)45-49-41(31-7-15-37(47)16-8-31)42(50-45)32-9-17-38(48)18-10-32/h3-22H,23-30H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyRQRQGUUMVNRVOR-UHFFFAOYSA-N
MW746.91 g/mol
LogP8.92
Rot. Bonds8

About 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine

1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine (PubChem CID 162676144) has the molecular formula C46H44F2N8 and a molecular weight of 746.91 g/mol. Its IUPAC name is 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine
PubChem CID162676144
Molecular FormulaC46H44F2N8
Molecular Weight746.91 g/mol
Exact Mass746.37
IUPAC Name1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-c3nc(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)[nH]5)cc4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H44F2N8/c1-53-23-27-55(28-24-53)39-19-11-33(12-20-39)43-44(34-13-21-40(22-14-34)56-29-25-54(2)26-30-56)52-46(51-43)36-5-3-35(4-6-36)45-49-41(31-7-15-37(47)16-8-31)42(50-45)32-9-17-38(48)18-10-32/h3-22H,23-30H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyRQRQGUUMVNRVOR-UHFFFAOYSA-N
XLogP8.92
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine (CID 162676144) is 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(-c3nc(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)[nH]5)cc4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine?
The InChIKey is RQRQGUUMVNRVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2N8/c1-53-23-27-55(28-24-53)39-19-11-33(12-20-39)43-44(34-13-21-40(22-14-34)56-29-25-54(2)26-30-56)52-46(51-43)36-5-3-35(4-6-36)45-49-41(31-7-15-37(47)16-8-31)42(50-45)32-9-17-38(48)18-10-32/h3-22H,23-30H2,1-2H3,(H,49,50)(H,51,52).
What are the key properties of 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine?
1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine has a molecular weight of 746.91 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-5-yl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 162676144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).