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

C42H30F8N2O2 — CID 158185052

IUPAC2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-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(F)cc4F)CO3)nc2)cc1
InChIInChI=1S/2C21H15F4NO/c2*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/h2*2-11H,12H2,1H3/t2*20-/m10/s1
InChIKeyFZAUVKGGIYIFBJ-ZCLATKBISA-N
MW746.70 g/mol
LogP10.71
Rot. Bonds8

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

2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (PubChem CID 158185052) has the molecular formula C42H30F8N2O2 and a molecular weight of 746.70 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine.

Molecular Properties

Compound Name2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
PubChem CID158185052
Molecular FormulaC42H30F8N2O2
Molecular Weight746.70 g/mol
Exact Mass746.22
IUPAC Name2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-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(F)cc4F)CO3)nc2)cc1
InChIInChI=1S/2C21H15F4NO/c2*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/h2*2-11H,12H2,1H3/t2*20-/m10/s1
InChIKeyFZAUVKGGIYIFBJ-ZCLATKBISA-N
XLogP10.71
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.70
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 45487668
(Z)-1-(3,4-difluorophenyl)-N-ethoxy-1-[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methanimine
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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The IUPAC name of 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (CID 158185052) is 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-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-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The canonical SMILES for 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-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(F)cc4F)CO3)nc2)cc1.
What is the InChIKey of 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The InChIKey is FZAUVKGGIYIFBJ-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H15F4NO/c2*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/h2*2-11H,12H2,1H3/t2*20-/m10/s1.
What are the key properties of 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine has a molecular weight of 746.70 g/mol, XLogP of 10.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine;2-[[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine is sourced from PubChem (CID 158185052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).