1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole

C46H55F4N5O4 — CID 68789724

About 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole

1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 68789724) has the molecular formula C46H55F4N5O4 and a molecular weight of 817.97 g/mol. Its IUPAC name is 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

• Compound Name: 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
• PubChem CID: 68789724
• Molecular Formula: C46H55F4N5O4
• Molecular Weight: 817.97 g/mol
• Exact Mass: 817.42
• IUPAC Name: 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
• SMILES: CCCCc1c(OCCN2CCCC2)cc2c(nc(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3OCc3ccccn3)n2CCCC)c1OCCN1CCCC1
• InChI: InChI=1S/C46H55F4N5O4/c1-3-5-14-36-42(56-27-25-53-20-9-10-21-53)31-40-43(44(36)57-28-26-54-22-11-12-23-54)52-45(55(40)24-6-4-2)37-17-15-35(30-41(37)58-32-33-13-7-8-19-51-33)59-34-16-18-39(47)38(29-34)46(48,49)50/h7-8,13,15-19,29-31H,3-6,9-12,14,20-28,32H2,1-2H3
• InChIKey: AFKRDNKSAJXKTG-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 74.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.97
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?

The IUPAC name of 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 68789724) is 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.

What is the SMILES notation for 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?

The canonical SMILES for 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is CCCCc1c(OCCN2CCCC2)cc2c(nc(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3OCc3ccccn3)n2CCCC)c1OCCN1CCCC1.

What is the InChIKey of 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?

The InChIKey is AFKRDNKSAJXKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F4N5O4/c1-3-5-14-36-42(56-27-25-53-20-9-10-21-53)31-40-43(44(36)57-28-26-54-22-11-12-23-54)52-45(55(40)24-6-4-2)37-17-15-35(30-41(37)58-32-33-13-7-8-19-51-33)59-34-16-18-39(47)38(29-34)46(48,49)50/h7-8,13,15-19,29-31H,3-6,9-12,14,20-28,32H2,1-2H3.

What are the key properties of 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?

1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 817.97 g/mol, XLogP of 10.72, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dibutyl-2-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(pyridin-2-ylmethoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 68789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).