6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole

C38H46FN3O — CID 170002955

About 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole

6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole (PubChem CID 170002955) has the molecular formula C38H46FN3O and a molecular weight of 579.80 g/mol. Its IUPAC name is 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole.

Molecular Properties

• Compound Name: 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole
• PubChem CID: 170002955
• Molecular Formula: C38H46FN3O
• Molecular Weight: 579.80 g/mol
• Exact Mass: 579.36
• IUPAC Name: 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole
• SMILES: C=Cc1ccc2nc(CN3CCC(c4cccc5c4CC(c4ccc(C)cc4F)CO5)CC3C)n(CC(C)CCC)c2c1
• InChI: InChI=1S/C38H46FN3O/c1-6-9-26(4)22-42-36-20-28(7-2)13-15-35(36)40-38(42)23-41-17-16-29(19-27(41)5)31-10-8-11-37-33(31)21-30(24-43-37)32-14-12-25(3)18-34(32)39/h7-8,10-15,18,20,26-27,29-30H,2,6,9,16-17,19,21-24H2,1,3-5H3
• InChIKey: OCRKSERDCXTBLP-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.80
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole?

The IUPAC name of 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole (CID 170002955) is 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole.

What is the SMILES notation for 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole?

The canonical SMILES for 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole is C=Cc1ccc2nc(CN3CCC(c4cccc5c4CC(c4ccc(C)cc4F)CO5)CC3C)n(CC(C)CCC)c2c1.

What is the InChIKey of 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole?

The InChIKey is OCRKSERDCXTBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN3O/c1-6-9-26(4)22-42-36-20-28(7-2)13-15-35(36)40-38(42)23-41-17-16-29(19-27(41)5)31-10-8-11-37-33(31)21-30(24-43-37)32-14-12-25(3)18-34(32)39/h7-8,10-15,18,20,26-27,29-30H,2,6,9,16-17,19,21-24H2,1,3-5H3.

What are the key properties of 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole?

6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole has a molecular weight of 579.80 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethenyl-2-[[4-[3-(2-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-5-yl]-2-methylpiperidin-1-yl]methyl]-1-(2-methylpentyl)benzimidazole is sourced from PubChem (CID 170002955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).