[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C39H50FN5O5 — CID 22009394

About [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009394) has the molecular formula C39H50FN5O5 and a molecular weight of 687.86 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009394
• Molecular Formula: C39H50FN5O5
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.38
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CCOCCN(c1nc2ccccc2[nH]1)C1CCN(CCC2(c3cccc(F)c3)CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)CC1
• InChI: InChI=1S/C39H50FN5O5/c1-5-50-23-22-45(38-41-32-12-6-7-13-33(32)42-38)31-14-19-43(20-15-31)21-17-39(29-10-8-11-30(40)26-29)16-9-18-44(27-39)37(46)28-24-34(47-2)36(49-4)35(25-28)48-3/h6-8,10-13,24-26,31H,5,9,14-23,27H2,1-4H3,(H,41,42)
• InChIKey: OLUWOXUROPRLKR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 92.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009394) is [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOCCN(c1nc2ccccc2[nH]1)C1CCN(CCC2(c3cccc(F)c3)CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)CC1.

What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is OLUWOXUROPRLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN5O5/c1-5-50-23-22-45(38-41-32-12-6-7-13-33(32)42-38)31-14-19-43(20-15-31)21-17-39(29-10-8-11-30(40)26-29)16-9-18-44(27-39)37(46)28-24-34(47-2)36(49-4)35(25-28)48-3/h6-8,10-13,24-26,31H,5,9,14-23,27H2,1-4H3,(H,41,42).

What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 687.86 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-(3-fluorophenyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).