2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine

C₄₃H₃₃F₇N₂O₂ — CID 158058163

About 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine

2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (PubChem CID 158058163) has the molecular formula C₄₃H₃₃F₇N₂O₂ and a molecular weight of 742.74 g/mol. Its IUPAC name is 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
• PubChem CID: 158058163
• Molecular Formula: C₄₃H₃₃F₇N₂O₂
• Molecular Weight: 742.74 g/mol
• Exact Mass: 742.24
• IUPAC Name: 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
• SMILES: Cc1ccc(-c2ccc(C(F)(F)[C@@]3(c4ccc(F)cc4F)CO3)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@]3(c4ccc(C)cc4F)CO3)nc2)cc1
• InChI: InChI=1S/C22H18F3NO.C21H15F4NO/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(13-27-21)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(12-27-20)17-8-7-16(22)10-18(17)23/h3-12H,13H2,1-2H3;2-11H,12H2,1H3/t21-;20-/m10/s1
• InChIKey: FKHZVXWWLHCDJB-VZEGLQJZSA-N
• XLogP: 10.87
• TPSA: 50.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?

The IUPAC name of 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (CID 158058163) is 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine.

What is the SMILES notation for 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?

The canonical SMILES for 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine is Cc1ccc(-c2ccc(C(F)(F)[C@@]3(c4ccc(F)cc4F)CO3)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@]3(c4ccc(C)cc4F)CO3)nc2)cc1.

What is the InChIKey of 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?

The InChIKey is FKHZVXWWLHCDJB-VZEGLQJZSA-N. The full InChI is InChI=1S/C22H18F3NO.C21H15F4NO/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(13-27-21)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(12-27-20)17-8-7-16(22)10-18(17)23/h3-12H,13H2,1-2H3;2-11H,12H2,1H3/t21-;20-/m10/s1.

What are the key properties of 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?

2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine has a molecular weight of 742.74 g/mol, XLogP of 10.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[(2S)-2-(2-fluoro-4-methylphenyl)oxiran-2-yl]methyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine is sourced from PubChem (CID 158058163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158058163 — identifiers, structure, computed properties (public domain)

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