[3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium

C27H17F8N2O2Si+ — CID 143195221

About [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium

[3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium (PubChem CID 143195221) has the molecular formula C27H17F8N2O2Si+ and a molecular weight of 581.52 g/mol. Its IUPAC name is [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium.

Molecular Properties

• Compound Name: [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium
• PubChem CID: 143195221
• Molecular Formula: C27H17F8N2O2Si+
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.09
• IUPAC Name: [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(C3=CC(C(F)(F)F)CC([SiH2+]=O)=C3)cc2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C27H17F8N2O2Si/c28-19-6-5-16(23(29)10-19)13-37-24(11-22(27(33,34)35)21(12-36)25(37)38)15-3-1-14(2-4-15)17-7-18(26(30,31)32)9-20(8-17)40-39/h1-8,10-11,18H,9,13,40H2/q+1
• InChIKey: XUNSXJCUFKIRGQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 62.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium?

The IUPAC name of [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium (CID 143195221) is [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium.

What is the SMILES notation for [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium?

The canonical SMILES for [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium is N#Cc1c(C(F)(F)F)cc(-c2ccc(C3=CC(C(F)(F)F)CC([SiH2+]=O)=C3)cc2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium?

The InChIKey is XUNSXJCUFKIRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F8N2O2Si/c28-19-6-5-16(23(29)10-19)13-37-24(11-22(27(33,34)35)21(12-36)25(37)38)15-3-1-14(2-4-15)17-7-18(26(30,31)32)9-20(8-17)40-39/h1-8,10-11,18H,9,13,40H2/q+1.

What are the key properties of [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium?

[3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium has a molecular weight of 581.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-oxosilanylium is sourced from PubChem (CID 143195221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).