(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile

C23H26F3N3O2S — CID 142164267

About (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile

(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile (PubChem CID 142164267) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile
• PubChem CID: 142164267
• Molecular Formula: C23H26F3N3O2S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.17
• IUPAC Name: (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile
• SMILES: C=C(C)/C=C\C(=O)O.N#CCCCN1CCN(c2csc3cc(C(F)(F)F)ccc23)CC1
• InChI: InChI=1S/C17H18F3N3S.C6H8O2/c18-17(19,20)13-3-4-14-15(12-24-16(14)11-13)23-9-7-22(8-10-23)6-2-1-5-21;1-5(2)3-4-6(7)8/h3-4,11-12H,1-2,6-10H2;3-4H,1H2,2H3,(H,7,8)/b;4-3-
• InChIKey: QWQSNGJWEOGGAY-QGAMPUOQSA-N
• XLogP: 5.55
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile?

The IUPAC name of (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile (CID 142164267) is (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile.

What is the SMILES notation for (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile?

The canonical SMILES for (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile is C=C(C)/C=C\C(=O)O.N#CCCCN1CCN(c2csc3cc(C(F)(F)F)ccc23)CC1.

What is the InChIKey of (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile?

The InChIKey is QWQSNGJWEOGGAY-QGAMPUOQSA-N. The full InChI is InChI=1S/C17H18F3N3S.C6H8O2/c18-17(19,20)13-3-4-14-15(12-24-16(14)11-13)23-9-7-22(8-10-23)6-2-1-5-21;1-5(2)3-4-6(7)8/h3-4,11-12H,1-2,6-10H2;3-4H,1H2,2H3,(H,7,8)/b;4-3-.

What are the key properties of (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile?

(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile has a molecular weight of 465.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 142164267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).