4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile

C27H29FN4O — CID 155731303

About 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile

4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile (PubChem CID 155731303) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
• PubChem CID: 155731303
• Molecular Formula: C27H29FN4O
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.23
• IUPAC Name: 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
• SMILES: CC/C=C/C=C\C(C(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1)=C(/C)c1ccncn1
• InChI: InChI=1S/C27H29FN4O/c1-3-4-5-6-7-24(21(2)25-12-15-30-20-31-25)26(33)32-16-13-27(19-29,14-17-32)18-22-8-10-23(28)11-9-22/h4-12,15,20H,3,13-14,16-18H2,1-2H3/b5-4+,7-6-,24-21-
• InChIKey: RBJSKDIZMQANJP-YMCHKLFISA-N
• XLogP: 5.29
• TPSA: 69.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile (CID 155731303) is 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile is CC/C=C/C=C\C(C(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1)=C(/C)c1ccncn1.

What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?

The InChIKey is RBJSKDIZMQANJP-YMCHKLFISA-N. The full InChI is InChI=1S/C27H29FN4O/c1-3-4-5-6-7-24(21(2)25-12-15-30-20-31-25)26(33)32-16-13-27(19-29,14-17-32)18-22-8-10-23(28)11-9-22/h4-12,15,20H,3,13-14,16-18H2,1-2H3/b5-4+,7-6-,24-21-.

What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile?

4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile has a molecular weight of 444.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155731303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).