1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine

C26H43FN4 — CID 167065991

About 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine

1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine (PubChem CID 167065991) has the molecular formula C26H43FN4 and a molecular weight of 430.66 g/mol. Its IUPAC name is 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine
• PubChem CID: 167065991
• Molecular Formula: C26H43FN4
• Molecular Weight: 430.66 g/mol
• Exact Mass: 430.35
• IUPAC Name: 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine
• SMILES: C=C/C=C/C1=CN(/C=C(/CCC(C)(C)N)C(C)CC)C(C)C=C1N1CCC(N)(F)CC1
• InChI: InChI=1S/C26H43FN4/c1-7-9-10-23-19-31(18-22(20(3)8-2)11-12-25(5,6)28)21(4)17-24(23)30-15-13-26(27,29)14-16-30/h7,9-10,17-21H,1,8,11-16,28-29H2,2-6H3/b10-9+,22-18-
• InChIKey: BNRXFXDXIHZMNQ-YPLDTWMSSA-N
• XLogP: 5.37
• TPSA: 58.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine?

The IUPAC name of 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine (CID 167065991) is 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine.

What is the SMILES notation for 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine?

The canonical SMILES for 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine is C=C/C=C/C1=CN(/C=C(/CCC(C)(C)N)C(C)CC)C(C)C=C1N1CCC(N)(F)CC1.

What is the InChIKey of 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine?

The InChIKey is BNRXFXDXIHZMNQ-YPLDTWMSSA-N. The full InChI is InChI=1S/C26H43FN4/c1-7-9-10-23-19-31(18-22(20(3)8-2)11-12-25(5,6)28)21(4)17-24(23)30-15-13-26(27,29)14-16-30/h7,9-10,17-21H,1,8,11-16,28-29H2,2-6H3/b10-9+,22-18-.

What are the key properties of 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine?

1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine has a molecular weight of 430.66 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(Z)-5-amino-2-butan-2-yl-5-methylhex-1-enyl]-5-[(1E)-buta-1,3-dienyl]-2-methyl-2H-pyridin-4-yl]-4-fluoropiperidin-4-amine is sourced from PubChem (CID 167065991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).