N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide

C26H33F2NO — CID 123498510

About N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide

N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123498510) has the molecular formula C26H33F2NO and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 123498510
• Molecular Formula: C26H33F2NO
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.25
• IUPAC Name: N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=C1CC(CC=CC=C=c2cc(CC)c(C(=O)NCC(F)(F)CCC)cc2=CC)C1
• InChI: InChI=1S/C26H33F2NO/c1-5-13-26(27,28)18-29-25(30)24-17-21(6-2)23(16-22(24)7-3)12-10-8-9-11-20-14-19(4)15-20/h6,8-10,16-17,20H,4-5,7,11,13-15,18H2,1-3H3,(H,29,30)
• InChIKey: VRVWDUUZWAKDHH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide (CID 123498510) is N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide is C=C1CC(CC=CC=C=c2cc(CC)c(C(=O)NCC(F)(F)CCC)cc2=CC)C1.

What is the InChIKey of N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is VRVWDUUZWAKDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO/c1-5-13-26(27,28)18-29-25(30)24-17-21(6-2)23(16-22(24)7-3)12-10-8-9-11-20-14-19(4)15-20/h6,8-10,16-17,20H,4-5,7,11,13-15,18H2,1-3H3,(H,29,30).

What are the key properties of N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide?

N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoropentyl)-6-ethyl-3-ethylidene-4-[5-(3-methylidenecyclobutyl)penta-1,3-dienylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123498510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).