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

C36H47FN4O8 — CID 170620886

IUPAC1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C2CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C2)c1
InChIInChI=1S/C36H47FN4O8/c1-28-3-2-4-30(21-28)32-23-33(26-41(25-32)36(44)31(24-38)22-29-5-7-34(37)8-6-29)35(43)40-10-12-46-14-16-48-18-20-49-19-17-47-15-13-45-11-9-39-27-42/h2-8,21-22,27,32-33H,9-20,23,25-26H2,1H3,(H,39,42)(H,40,43)/b31-22+
InChIKeyCIIVWUJYLIXPNL-DFKUXCBWSA-N
MW682.79 g/mol
LogP2.62
Rot. Bonds23

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-(3-methylphenyl)piperidine-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-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 170620886) has the molecular formula C36H47FN4O8 and a molecular weight of 682.79 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-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID170620886
Molecular FormulaC36H47FN4O8
Molecular Weight682.79 g/mol
Exact Mass682.34
IUPAC Name1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(C2CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C2)c1
InChIInChI=1S/C36H47FN4O8/c1-28-3-2-4-30(21-28)32-23-33(26-41(25-32)36(44)31(24-38)22-29-5-7-34(37)8-6-29)35(43)40-10-12-46-14-16-48-18-20-49-19-17-47-15-13-45-11-9-39-27-42/h2-8,21-22,27,32-33H,9-20,23,25-26H2,1H3,(H,39,42)(H,40,43)/b31-22+
InChIKeyCIIVWUJYLIXPNL-DFKUXCBWSA-N
XLogP2.62
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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-(3-methylphenyl)piperidine-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-(3-methylphenyl)piperidine-3-carboxamide (CID 170620886) 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-(3-methylphenyl)piperidine-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-(3-methylphenyl)piperidine-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-(3-methylphenyl)piperidine-3-carboxamide is Cc1cccc(C2CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C2)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-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is CIIVWUJYLIXPNL-DFKUXCBWSA-N. The full InChI is InChI=1S/C36H47FN4O8/c1-28-3-2-4-30(21-28)32-23-33(26-41(25-32)36(44)31(24-38)22-29-5-7-34(37)8-6-29)35(43)40-10-12-46-14-16-48-18-20-49-19-17-47-15-13-45-11-9-39-27-42/h2-8,21-22,27,32-33H,9-20,23,25-26H2,1H3,(H,39,42)(H,40,43)/b31-22+.
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-(3-methylphenyl)piperidine-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-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 682.79 g/mol, XLogP of 2.62, 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-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 170620886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).