N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C40H46F3N5O6 — CID 21223683

About N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223683) has the molecular formula C40H46F3N5O6 and a molecular weight of 749.83 g/mol. Its IUPAC name is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223683
• Molecular Formula: C40H46F3N5O6
• Molecular Weight: 749.83 g/mol
• Exact Mass: 749.34
• IUPAC Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
• InChI: InChI=1S/C40H46F3N5O6/c1-45(38(50)29-22-35(51-2)37(53-4)36(23-29)52-3)24-28(27-9-7-10-30(21-27)40(41,42)43)15-18-46-16-8-17-47(20-19-46)39-44-33-11-5-6-12-34(33)48(39)25-31-13-14-32(26-49)54-31/h5-7,9-14,21-23,28,49H,8,15-20,24-26H2,1-4H3
• InChIKey: VGYMYYMOKYIKIO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223683) is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2cccc(C(F)(F)F)c2)cc(OC)c1OC.

What is the InChIKey of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The InChIKey is VGYMYYMOKYIKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N5O6/c1-45(38(50)29-22-35(51-2)37(53-4)36(23-29)52-3)24-28(27-9-7-10-30(21-27)40(41,42)43)15-18-46-16-8-17-47(20-19-46)39-44-33-11-5-6-12-34(33)48(39)25-31-13-14-32(26-49)54-31/h5-7,9-14,21-23,28,49H,8,15-20,24-26H2,1-4H3.

What are the key properties of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 749.83 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).