1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C44H47FN4O5 — CID 10283765

About 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 10283765) has the molecular formula C44H47FN4O5 and a molecular weight of 730.88 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 10283765
• Molecular Formula: C44H47FN4O5
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.35
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c1
• InChI: InChI=1S/C44H47FN4O5/c1-30(2)54-36-7-5-6-32(24-36)25-41(50)48-23-19-44(28-48,34-12-15-39-40(26-34)53-29-52-39)18-22-47-20-16-33(17-21-47)42(51)43-46-37-8-3-4-9-38(37)49(43)27-31-10-13-35(45)14-11-31/h3-15,24,26,30,33H,16-23,25,27-29H2,1-2H3
• InChIKey: GHVPKFCDNOFWEW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 10283765) is 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The InChIKey is GHVPKFCDNOFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN4O5/c1-30(2)54-36-7-5-6-32(24-36)25-41(50)48-23-19-44(28-48,34-12-15-39-40(26-34)53-29-52-39)18-22-47-20-16-33(17-21-47)42(51)43-46-37-8-3-4-9-38(37)49(43)27-31-10-13-35(45)14-11-31/h3-15,24,26,30,33H,16-23,25,27-29H2,1-2H3.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 730.88 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 10283765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).