[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C39H38ClFN8O2 — CID 6483248

About [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 6483248) has the molecular formula C39H38ClFN8O2 and a molecular weight of 705.24 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 6483248
• Molecular Formula: C39H38ClFN8O2
• Molecular Weight: 705.24 g/mol
• Exact Mass: 704.28
• IUPAC Name: [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)c(COc3ccc(-c4nc5cc(-c6nn[nH]n6)ccc5n4C4CCCCC4)cc3)c2)CC1
• InChI: InChI=1S/C39H38ClFN8O2/c1-47-17-19-48(20-18-47)39(50)28-9-14-32(26-10-15-34(41)33(40)22-26)29(21-28)24-51-31-12-7-25(8-13-31)38-42-35-23-27(37-43-45-46-44-37)11-16-36(35)49(38)30-5-3-2-4-6-30/h7-16,21-23,30H,2-6,17-20,24H2,1H3,(H,43,44,45,46)
• InChIKey: JFAKAFIDLXKVET-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.24
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 6483248) is [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)c(COc3ccc(-c4nc5cc(-c6nn[nH]n6)ccc5n4C4CCCCC4)cc3)c2)CC1.

What is the InChIKey of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is JFAKAFIDLXKVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN8O2/c1-47-17-19-48(20-18-47)39(50)28-9-14-32(26-10-15-34(41)33(40)22-26)29(21-28)24-51-31-12-7-25(8-13-31)38-42-35-23-27(37-43-45-46-44-37)11-16-36(35)49(38)30-5-3-2-4-6-30/h7-16,21-23,30H,2-6,17-20,24H2,1H3,(H,43,44,45,46).

What are the key properties of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 705.24 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 6483248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).