(4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one

C27H31F6NO — CID 134314444

About (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one

(4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one (PubChem CID 134314444) has the molecular formula C27H31F6NO and a molecular weight of 499.54 g/mol. Its IUPAC name is (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one.

Molecular Properties

• Compound Name: (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one
• PubChem CID: 134314444
• Molecular Formula: C27H31F6NO
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.23
• IUPAC Name: (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one
• SMILES: C=CC(=C=O)C(C)(/C(C(=C)C1CCN(c2ccc(C(F)(F)F)cc2)CC1)=C(\C)C(C)C)C(F)(F)F
• InChI: InChI=1S/C27H31F6NO/c1-7-21(16-35)25(6,27(31,32)33)24(18(4)17(2)3)19(5)20-12-14-34(15-13-20)23-10-8-22(9-11-23)26(28,29)30/h7-11,17,20H,1,5,12-15H2,2-4,6H3/b24-18+
• InChIKey: DYWGYVWQEPUDQZ-HKOYGPOVSA-N
• XLogP: 7.96
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one?

The IUPAC name of (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one (CID 134314444) is (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one.

What is the SMILES notation for (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one?

The canonical SMILES for (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one is C=CC(=C=O)C(C)(/C(C(=C)C1CCN(c2ccc(C(F)(F)F)cc2)CC1)=C(\C)C(C)C)C(F)(F)F.

What is the InChIKey of (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one?

The InChIKey is DYWGYVWQEPUDQZ-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H31F6NO/c1-7-21(16-35)25(6,27(31,32)33)24(18(4)17(2)3)19(5)20-12-14-34(15-13-20)23-10-8-22(9-11-23)26(28,29)30/h7-11,17,20H,1,5,12-15H2,2-4,6H3/b24-18+.

What are the key properties of (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one?

(4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one has a molecular weight of 499.54 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-ethenyl-3,5,6-trimethyl-3-(trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethenyl]hepta-1,4-dien-1-one is sourced from PubChem (CID 134314444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).