(2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C26H28F3N5 — CID 89302860

About (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

(2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 89302860) has the molecular formula C26H28F3N5 and a molecular weight of 467.54 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

• Compound Name: (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
• PubChem CID: 89302860
• Molecular Formula: C26H28F3N5
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.23
• IUPAC Name: (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
• SMILES: C=C(/C(=C\C)CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C26H28F3N5/c1-4-20(19(3)21-5-7-22(8-6-21)23-13-31-32-14-23)17-33-11-12-34(18(2)16-33)25-10-9-24(15-30-25)26(27,28)29/h4-10,13-15,18H,3,11-12,16-17H2,1-2H3,(H,31,32)/b20-4-/t18-/m1/s1
• InChIKey: JAYISQDBNGKDKK-ICEWNMCNSA-N
• XLogP: 5.66
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?

The IUPAC name of (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 89302860) is (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

What is the SMILES notation for (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?

The canonical SMILES for (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is C=C(/C(=C\C)CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?

The InChIKey is JAYISQDBNGKDKK-ICEWNMCNSA-N. The full InChI is InChI=1S/C26H28F3N5/c1-4-20(19(3)21-5-7-22(8-6-21)23-13-31-32-14-23)17-33-11-12-34(18(2)16-33)25-10-9-24(15-30-25)26(27,28)29/h4-10,13-15,18H,3,11-12,16-17H2,1-2H3,(H,31,32)/b20-4-/t18-/m1/s1.

What are the key properties of (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?

(2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 467.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-4-[(E)-2-[1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]but-2-enyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 89302860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).