N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane

C28H41F3N4O2 — CID 145323955

About N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane

N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane (PubChem CID 145323955) has the molecular formula C28H41F3N4O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane
• PubChem CID: 145323955
• Molecular Formula: C28H41F3N4O2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.32
• IUPAC Name: N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane
• SMILES: C=C/C=C\C(=C/C)CCN(CC(C)(C)C)C(=O)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1.CC.CC
• InChI: InChI=1S/C24H29F3N4O2.2C2H6/c1-6-8-9-18(7-2)14-15-30(17-23(3,4)5)22(32)31-28-16-21(29-31)19-10-12-20(13-11-19)33-24(25,26)27;2*1-2/h6-13,16H,1,14-15,17H2,2-5H3;2*1-2H3/b9-8-,18-7+
• InChIKey: ZIIHXNGXUJWBLL-AAPILXPPSA-N
• XLogP: 8.29
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane?

The IUPAC name of N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane (CID 145323955) is N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane.

What is the SMILES notation for N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane?

The canonical SMILES for N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane is C=C/C=C\C(=C/C)CCN(CC(C)(C)C)C(=O)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1.CC.CC.

What is the InChIKey of N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane?

The InChIKey is ZIIHXNGXUJWBLL-AAPILXPPSA-N. The full InChI is InChI=1S/C24H29F3N4O2.2C2H6/c1-6-8-9-18(7-2)14-15-30(17-23(3,4)5)22(32)31-28-16-21(29-31)19-10-12-20(13-11-19)33-24(25,26)27;2*1-2/h6-13,16H,1,14-15,17H2,2-5H3;2*1-2H3/b9-8-,18-7+;;.

What are the key properties of N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane?

N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane has a molecular weight of 522.66 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane is sourced from PubChem (CID 145323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).