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

C39H44F3N5O5 — CID 57019093

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

N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57019093) has the molecular formula C39H44F3N5O5 and a molecular weight of 719.81 g/mol. Its IUPAC name is N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
• PubChem CID: 57019093
• Molecular Formula: C39H44F3N5O5
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.33
• IUPAC Name: N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
• SMILES: COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2cccc(C(F)(F)F)c2)c(C)c(OC)c1OC
• InChI: InChI=1S/C39H44F3N5O5/c1-26-31(23-34(49-2)36(51-4)35(26)50-3)37(48)43-24-28(27-10-7-11-29(22-27)39(40,41)42)15-18-45-16-9-17-46(20-19-45)38-44-32-13-5-6-14-33(32)47(38)25-30-12-8-21-52-30/h5-8,10-14,21-23,28H,9,15-20,24-25H2,1-4H3,(H,43,48)
• InChIKey: GCEWAGWYXIULFI-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57019093) is N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide.

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

The canonical SMILES for N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2cccc(C(F)(F)F)c2)c(C)c(OC)c1OC.

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

The InChIKey is GCEWAGWYXIULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O5/c1-26-31(23-34(49-2)36(51-4)35(26)50-3)37(48)43-24-28(27-10-7-11-29(22-27)39(40,41)42)15-18-45-16-9-17-46(20-19-45)38-44-32-13-5-6-14-33(32)47(38)25-30-12-8-21-52-30/h5-8,10-14,21-23,28H,9,15-20,24-25H2,1-4H3,(H,43,48).

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

N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 719.81 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57019093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).