4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile

C32H38N4O — CID 166944554

IUPAC4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1cc(-c2ncc(COC)[nH]2)c(C2CCCCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H38N4O/c1-22-17-30(27-7-5-4-6-8-27)31(32-34-20-28(35-32)21-37-3)18-29(22)23(2)36-15-13-26(14-16-36)25-11-9-24(19-33)10-12-25/h9-12,17-18,20,26-27H,2,4-8,13-16,21H2,1,3H3,(H,34,35)
InChIKeyABFZVJYTDRFHSH-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.30
Rot. Bonds7

About 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile

4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile (PubChem CID 166944554) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
PubChem CID166944554
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
SMILESC=C(c1cc(-c2ncc(COC)[nH]2)c(C2CCCCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H38N4O/c1-22-17-30(27-7-5-4-6-8-27)31(32-34-20-28(35-32)21-37-3)18-29(22)23(2)36-15-13-26(14-16-36)25-11-9-24(19-33)10-12-25/h9-12,17-18,20,26-27H,2,4-8,13-16,21H2,1,3H3,(H,34,35)
InChIKeyABFZVJYTDRFHSH-UHFFFAOYSA-N
XLogP7.30
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile (CID 166944554) is 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile is C=C(c1cc(-c2ncc(COC)[nH]2)c(C2CCCCC2)cc1C)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
The InChIKey is ABFZVJYTDRFHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-22-17-30(27-7-5-4-6-8-27)31(32-34-20-28(35-32)21-37-3)18-29(22)23(2)36-15-13-26(14-16-36)25-11-9-24(19-33)10-12-25/h9-12,17-18,20,26-27H,2,4-8,13-16,21H2,1,3H3,(H,34,35).
What are the key properties of 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile?
4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile has a molecular weight of 494.68 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-cyclohexyl-5-[5-(methoxymethyl)-1H-imidazol-2-yl]-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 166944554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).