1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium

C34H48F3N4O8Tb- — CID 170621125

IUPAC1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)CC(c2ccc(C(F)(F)F)cc2)C1.[Tb]
InChIInChI=1S/C34H48F3N4O8.Tb/c1-33(2,3)21-29(22-38)32(44)41-23-27(26-4-6-30(7-5-26)34(35,36)37)20-28(24-41)31(43)40-9-11-46-13-15-48-17-19-49-18-16-47-14-12-45-10-8-39-25-42;/h4-7,21,27-28H,8-20,23-24H2,1-3H3,(H,39,42)(H,40,43);/q-1;/b29-21+;
InChIKeyXKHAVIXBYCMXGP-ORVJAXSGSA-N
MW856.70 g/mol
LogP2.99
Rot. Bonds22

About 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium

1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium (PubChem CID 170621125) has the molecular formula C34H48F3N4O8Tb- and a molecular weight of 856.70 g/mol. Its IUPAC name is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium.

Molecular Properties

Compound Name1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium
PubChem CID170621125
Molecular FormulaC34H48F3N4O8Tb-
Molecular Weight856.70 g/mol
Exact Mass856.27
IUPAC Name1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)CC(c2ccc(C(F)(F)F)cc2)C1.[Tb]
InChIInChI=1S/C34H48F3N4O8.Tb/c1-33(2,3)21-29(22-38)32(44)41-23-27(26-4-6-30(7-5-26)34(35,36)37)20-28(24-41)31(43)40-9-11-46-13-15-48-17-19-49-18-16-47-14-12-45-10-8-39-25-42;/h4-7,21,27-28H,8-20,23-24H2,1-3H3,(H,39,42)(H,40,43);/q-1;/b29-21+;
InChIKeyXKHAVIXBYCMXGP-ORVJAXSGSA-N
XLogP2.99
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium?
The IUPAC name of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium (CID 170621125) is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium.
What is the SMILES notation for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium?
The canonical SMILES for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium is CC(C)(C)/C=C(\C#N)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCN[C-]=O)CC(c2ccc(C(F)(F)F)cc2)C1.[Tb].
What is the InChIKey of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium?
The InChIKey is XKHAVIXBYCMXGP-ORVJAXSGSA-N. The full InChI is InChI=1S/C34H48F3N4O8.Tb/c1-33(2,3)21-29(22-38)32(44)41-23-27(26-4-6-30(7-5-26)34(35,36)37)20-28(24-41)31(43)40-9-11-46-13-15-48-17-19-49-18-16-47-14-12-45-10-8-39-25-42;/h4-7,21,27-28H,8-20,23-24H2,1-3H3,(H,39,42)(H,40,43);/q-1;/b29-21+;.
What are the key properties of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium?
1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium has a molecular weight of 856.70 g/mol, XLogP of 2.99, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-[2-(oxomethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide;terbium is sourced from PubChem (CID 170621125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).