(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine

C28H41FN4 — CID 153337096

About (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine (PubChem CID 153337096) has the molecular formula C28H41FN4 and a molecular weight of 452.66 g/mol. Its IUPAC name is (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 153337096
• Molecular Formula: C28H41FN4
• Molecular Weight: 452.66 g/mol
• Exact Mass: 452.33
• IUPAC Name: (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(F)cc(C(C)(C)/C=N\NC)c1
• InChI: InChI=1S/C28H41FN4/c1-8-27(10-9-21(2)15-23-11-13-33(7)14-12-23)32-22(3)16-24-17-25(19-26(29)18-24)28(4,5)20-31-30-6/h8-10,17-20,23,30,32H,1,3,11-16H2,2,4-7H3/b21-9+,27-10+,31-20-
• InChIKey: XFLCIAOYESKAQR-HOFOBHOHSA-N
• XLogP: 5.70
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine (CID 153337096) is (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(F)cc(C(C)(C)/C=N\NC)c1.

What is the InChIKey of (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is XFLCIAOYESKAQR-HOFOBHOHSA-N. The full InChI is InChI=1S/C28H41FN4/c1-8-27(10-9-21(2)15-23-11-13-33(7)14-12-23)32-22(3)16-24-17-25(19-26(29)18-24)28(4,5)20-31-30-6/h8-10,17-20,23,30,32H,1,3,11-16H2,2,4-7H3/b21-9+,27-10+,31-20-.

What are the key properties of (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 452.66 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 153337096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).