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

IUPAC2-[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
SMILESCc1ccc(-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
InChIInChI=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
InChIKeyFKHZVXWWLHCDJB-VZEGLQJZSA-N
MW742.74 g/mol
LogP10.87
Rot. Bonds8

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 Name2-[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 CID158058163
Molecular FormulaC43H33F7N2O2
Molecular Weight742.74 g/mol
Exact Mass742.24
IUPAC Name2-[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
SMILESCc1ccc(-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
InChIInChI=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
InChIKeyFKHZVXWWLHCDJB-VZEGLQJZSA-N
XLogP10.87
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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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).