1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide

C32H47FN4O8 — CID 170620924

About 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide

1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide (PubChem CID 170620924) has the molecular formula C32H47FN4O8 and a molecular weight of 634.75 g/mol. Its IUPAC name is 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 170620924
• Molecular Formula: C32H47FN4O8
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.34
• IUPAC Name: 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide
• SMILES: CC(C)C1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C1
• InChI: InChI=1S/C32H47FN4O8/c1-25(2)28-20-29(23-37(22-28)32(40)27(21-34)19-26-3-5-30(33)6-4-26)31(39)36-8-10-42-12-14-44-16-18-45-17-15-43-13-11-41-9-7-35-24-38/h3-6,19,24-25,28-29H,7-18,20,22-23H2,1-2H3,(H,35,38)(H,36,39)/b27-19+
• InChIKey: HONPDLRMYGHELL-ZXVVBBHZSA-N
• XLogP: 1.80
• TPSA: 148.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide?

The IUPAC name of 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide (CID 170620924) is 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide?

The canonical SMILES for 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide is CC(C)C1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C1.

What is the InChIKey of 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide?

The InChIKey is HONPDLRMYGHELL-ZXVVBBHZSA-N. The full InChI is InChI=1S/C32H47FN4O8/c1-25(2)28-20-29(23-37(22-28)32(40)27(21-34)19-26-3-5-30(33)6-4-26)31(39)36-8-10-42-12-14-44-16-18-45-17-15-43-13-11-41-9-7-35-24-38/h3-6,19,24-25,28-29H,7-18,20,22-23H2,1-2H3,(H,35,38)(H,36,39)/b27-19+.

What are the key properties of 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide?

1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 634.75 g/mol, XLogP of 1.80, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 170620924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).