3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide

C40H35F3N8O3 — CID 6483303

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide (PubChem CID 6483303) has the molecular formula C40H35F3N8O3 and a molecular weight of 732.77 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
• PubChem CID: 6483303
• Molecular Formula: C40H35F3N8O3
• Molecular Weight: 732.77 g/mol
• Exact Mass: 732.28
• IUPAC Name: 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C40H35F3N8O3/c1-50(2)39(53)25-10-14-30(26-19-32(36(52)40(41,42)43)31-16-17-44-33(31)21-26)27(18-25)22-54-29-12-8-23(9-13-29)38-45-34-20-24(37-46-48-49-47-37)11-15-35(34)51(38)28-6-4-3-5-7-28/h8-21,28,44H,3-7,22H2,1-2H3,(H,46,47,48,49)
• InChIKey: SMKNNGMFIYVIIT-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.77
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?

The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide (CID 6483303) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide.

What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?

The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide is CN(C)C(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?

The InChIKey is SMKNNGMFIYVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N8O3/c1-50(2)39(53)25-10-14-30(26-19-32(36(52)40(41,42)43)31-16-17-44-33(31)21-26)27(18-25)22-54-29-12-8-23(9-13-29)38-45-34-20-24(37-46-48-49-47-37)11-15-35(34)51(38)28-6-4-3-5-7-28/h8-21,28,44H,3-7,22H2,1-2H3,(H,46,47,48,49).

What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide has a molecular weight of 732.77 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide is sourced from PubChem (CID 6483303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).