2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine

C28H34F3NO2 — CID 122502370

IUPAC2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine
SMILESCc1ccc(C(F)(F)OC2CCC(/C=C/C3CCC(OCc4ccc(F)cc4)CC3)CC2)nc1
InChIInChI=1S/C28H34F3NO2/c1-20-2-17-27(32-18-20)28(30,31)34-26-15-9-22(10-16-26)4-3-21-7-13-25(14-8-21)33-19-23-5-11-24(29)12-6-23/h2-6,11-12,17-18,21-22,25-26H,7-10,13-16,19H2,1H3/b4-3+
InChIKeyAFHFCZDHQHHZLD-ONEGZZNKSA-N
MW473.58 g/mol
LogP7.49
Rot. Bonds8

About 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine

2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine (PubChem CID 122502370) has the molecular formula C28H34F3NO2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine
PubChem CID122502370
Molecular FormulaC28H34F3NO2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine
SMILESCc1ccc(C(F)(F)OC2CCC(/C=C/C3CCC(OCc4ccc(F)cc4)CC3)CC2)nc1
InChIInChI=1S/C28H34F3NO2/c1-20-2-17-27(32-18-20)28(30,31)34-26-15-9-22(10-16-26)4-3-21-7-13-25(14-8-21)33-19-23-5-11-24(29)12-6-23/h2-6,11-12,17-18,21-22,25-26H,7-10,13-16,19H2,1H3/b4-3+
InChIKeyAFHFCZDHQHHZLD-ONEGZZNKSA-N
XLogP7.49
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine?
The IUPAC name of 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine (CID 122502370) is 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine.
What is the SMILES notation for 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine?
The canonical SMILES for 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine is Cc1ccc(C(F)(F)OC2CCC(/C=C/C3CCC(OCc4ccc(F)cc4)CC3)CC2)nc1.
What is the InChIKey of 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine?
The InChIKey is AFHFCZDHQHHZLD-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H34F3NO2/c1-20-2-17-27(32-18-20)28(30,31)34-26-15-9-22(10-16-26)4-3-21-7-13-25(14-8-21)33-19-23-5-11-24(29)12-6-23/h2-6,11-12,17-18,21-22,25-26H,7-10,13-16,19H2,1H3/b4-3+.
What are the key properties of 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine?
2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine has a molecular weight of 473.58 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-[(E)-2-[4-[(4-fluorophenyl)methoxy]cyclohexyl]ethenyl]cyclohexyl]oxymethyl]-5-methylpyridine is sourced from PubChem (CID 122502370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).