4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide

C36H32N8O2 — CID 6483222

IUPAC4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C#N)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43)
InChIKeyFQAPJAASCFATIT-UHFFFAOYSA-N
MW608.71 g/mol
LogP6.87
Rot. Bonds8

About 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide

4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide (PubChem CID 6483222) has the molecular formula C36H32N8O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
PubChem CID6483222
Molecular FormulaC36H32N8O2
Molecular Weight608.71 g/mol
Exact Mass608.26
IUPAC Name4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C#N)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43)
InChIKeyFQAPJAASCFATIT-UHFFFAOYSA-N
XLogP6.87
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The IUPAC name of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide (CID 6483222) is 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(C#N)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The InChIKey is FQAPJAASCFATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43).
What are the key properties of 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide has a molecular weight of 608.71 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide is sourced from PubChem (CID 6483222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).