6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H18F4N4O4 — CID 169219597

About 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219597) has the molecular formula C27H18F4N4O4 and a molecular weight of 538.46 g/mol. Its IUPAC name is 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219597
• Molecular Formula: C27H18F4N4O4
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.13
• IUPAC Name: 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(/C=C4\OC(=O)c5ccc(OC(F)(F)F)cc54)ccc3F)CC2)nc1
• InChI: InChI=1S/C27H18F4N4O4/c28-22-5-1-16(12-23-20-13-18(39-27(29,30)31)3-4-19(20)26(37)38-23)11-21(22)25(36)35-9-7-34(8-10-35)24-6-2-17(14-32)15-33-24/h1-6,11-13,15H,7-10H2/b23-12-
• InChIKey: BIRFXIGKHYILOL-FMCGGJTJSA-N
• XLogP: 4.62
• TPSA: 95.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219597) is 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(/C=C4\OC(=O)c5ccc(OC(F)(F)F)cc54)ccc3F)CC2)nc1.

What is the InChIKey of 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is BIRFXIGKHYILOL-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H18F4N4O4/c28-22-5-1-16(12-23-20-13-18(39-27(29,30)31)3-4-19(20)26(37)38-23)11-21(22)25(36)35-9-7-34(8-10-35)24-6-2-17(14-32)15-33-24/h1-6,11-13,15H,7-10H2/b23-12-.

What are the key properties of 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 538.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).