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

C35H45FN4O8 — CID 170620921

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-phenylpiperidine-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-phenylpiperidine-3-carboxamide (PubChem CID 170620921) has the molecular formula C35H45FN4O8 and a molecular weight of 668.76 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-phenylpiperidine-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-phenylpiperidine-3-carboxamide
• PubChem CID: 170620921
• Molecular Formula: C35H45FN4O8
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.32
• 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-phenylpiperidine-3-carboxamide
• SMILES: N#C/C(=C\c1ccc(F)cc1)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CC(c2ccccc2)C1
• InChI: InChI=1S/C35H45FN4O8/c36-33-8-6-28(7-9-33)22-30(24-37)35(43)40-25-31(29-4-2-1-3-5-29)23-32(26-40)34(42)39-11-13-45-15-17-47-19-21-48-20-18-46-16-14-44-12-10-38-27-41/h1-9,22,27,31-32H,10-21,23,25-26H2,(H,38,41)(H,39,42)/b30-22+
• InChIKey: CKZPCSJGHDWKSH-JBASAIQMSA-N
• XLogP: 2.31
• TPSA: 148.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	2.31
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-phenylpiperidine-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-phenylpiperidine-3-carboxamide (CID 170620921) 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-phenylpiperidine-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-phenylpiperidine-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-phenylpiperidine-3-carboxamide is N#C/C(=C\c1ccc(F)cc1)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CC(c2ccccc2)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-phenylpiperidine-3-carboxamide?

The InChIKey is CKZPCSJGHDWKSH-JBASAIQMSA-N. The full InChI is InChI=1S/C35H45FN4O8/c36-33-8-6-28(7-9-33)22-30(24-37)35(43)40-25-31(29-4-2-1-3-5-29)23-32(26-40)34(42)39-11-13-45-15-17-47-19-21-48-20-18-46-16-14-44-12-10-38-27-41/h1-9,22,27,31-32H,10-21,23,25-26H2,(H,38,41)(H,39,42)/b30-22+.

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-phenylpiperidine-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-phenylpiperidine-3-carboxamide has a molecular weight of 668.76 g/mol, XLogP of 2.31, 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-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 170620921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).