5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile

C26H26FN3O — CID 163804137

IUPAC5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile
SMILESCc1ccc(-c2cc(-c3[nH]cnc3C#N)cc(C3OC3C3CCC(C)(F)CC3)c2)cc1
InChIInChI=1S/C26H26FN3O/c1-16-3-5-17(6-4-16)19-11-20(23-22(14-28)29-15-30-23)13-21(12-19)25-24(31-25)18-7-9-26(2,27)10-8-18/h3-6,11-13,15,18,24-25H,7-10H2,1-2H3,(H,29,30)
InChIKeyNHNMGOHICWUIJH-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.28
Rot. Bonds4

About 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile

5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile (PubChem CID 163804137) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile
PubChem CID163804137
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile
SMILESCc1ccc(-c2cc(-c3[nH]cnc3C#N)cc(C3OC3C3CCC(C)(F)CC3)c2)cc1
InChIInChI=1S/C26H26FN3O/c1-16-3-5-17(6-4-16)19-11-20(23-22(14-28)29-15-30-23)13-21(12-19)25-24(31-25)18-7-9-26(2,27)10-8-18/h3-6,11-13,15,18,24-25H,7-10H2,1-2H3,(H,29,30)
InChIKeyNHNMGOHICWUIJH-UHFFFAOYSA-N
XLogP6.28
TPSA65.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile (CID 163804137) is 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile is Cc1ccc(-c2cc(-c3[nH]cnc3C#N)cc(C3OC3C3CCC(C)(F)CC3)c2)cc1.
What is the InChIKey of 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile?
The InChIKey is NHNMGOHICWUIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-16-3-5-17(6-4-16)19-11-20(23-22(14-28)29-15-30-23)13-21(12-19)25-24(31-25)18-7-9-26(2,27)10-8-18/h3-6,11-13,15,18,24-25H,7-10H2,1-2H3,(H,29,30).
What are the key properties of 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile?
5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile has a molecular weight of 415.51 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-fluoro-4-methylcyclohexyl)oxiran-2-yl]-5-(4-methylphenyl)phenyl]-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 163804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).