1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine

C28H37FN2 — CID 171839850

About 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine

1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine (PubChem CID 171839850) has the molecular formula C28H37FN2 and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine
• PubChem CID: 171839850
• Molecular Formula: C28H37FN2
• Molecular Weight: 420.62 g/mol
• Exact Mass: 420.29
• IUPAC Name: 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine
• SMILES: C#CC=C/C(=C\C)C(=C)N1CCC(N/C(C)=C/C(/C(C)=C/C(=C)F)=C(\C=C)CC)CC1
• InChI: InChI=1S/C28H37FN2/c1-9-13-14-26(12-4)24(8)31-17-15-27(16-18-31)30-23(7)20-28(25(10-2)11-3)21(5)19-22(6)29/h1,10,12-14,19-20,27,30H,2,6,8,11,15-18H2,3-5,7H3/b14-13?,21-19+,23-20+,26-12+,28-25-
• InChIKey: DQHXQZHRXLWCBK-KWYIEFHESA-N
• XLogP: 6.92
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine?

The IUPAC name of 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine (CID 171839850) is 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine.

What is the SMILES notation for 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine?

The canonical SMILES for 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine is C#CC=C/C(=C\C)C(=C)N1CCC(N/C(C)=C/C(/C(C)=C/C(=C)F)=C(\C=C)CC)CC1.

What is the InChIKey of 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine?

The InChIKey is DQHXQZHRXLWCBK-KWYIEFHESA-N. The full InChI is InChI=1S/C28H37FN2/c1-9-13-14-26(12-4)24(8)31-17-15-27(16-18-31)30-23(7)20-28(25(10-2)11-3)21(5)19-22(6)29/h1,10,12-14,19-20,27,30H,2,6,8,11,15-18H2,3-5,7H3/b14-13?,21-19+,23-20+,26-12+,28-25-.

What are the key properties of 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine?

1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine has a molecular weight of 420.62 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E)-3-ethylidenehepta-1,4-dien-6-yn-2-yl]-N-[(2E,4E,5E)-4-(1-ethylprop-2-enylidene)-7-fluoro-5-methylocta-2,5,7-trien-2-yl]piperidin-4-amine is sourced from PubChem (CID 171839850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).