5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C22H21F3N2O2 — CID 91178919

About 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91178919) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• PubChem CID: 91178919
• Molecular Formula: C22H21F3N2O2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• SMILES: O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1
• InChI: InChI=1S/C22H21F3N2O2/c23-22(24,25)18-9-7-16(8-10-18)19(5-4-6-21(28)29)17-11-12-26-20(15-17)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H,28,29)
• InChIKey: RWXJHKVFQRQIQD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The IUPAC name of 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91178919) is 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1.

What is the InChIKey of 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The InChIKey is RWXJHKVFQRQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)18-9-7-16(8-10-18)19(5-4-6-21(28)29)17-11-12-26-20(15-17)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H,28,29).

What are the key properties of 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 402.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-piperidin-1-yl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91178919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).