3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile

C26H27N5 — CID 67585582

IUPAC3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1cccc(CC2(C#N)CCNCC2C(Cc2ccc(C#N)cc2)c2cnc[nH]2)c1
InChIInChI=1S/C26H27N5/c1-19-3-2-4-22(11-19)13-26(17-28)9-10-29-15-24(26)23(25-16-30-18-31-25)12-20-5-7-21(14-27)8-6-20/h2-8,11,16,18,23-24,29H,9-10,12-13,15H2,1H3,(H,30,31)
InChIKeyFQWKYZZHFIZVKX-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.28
Rot. Bonds6

About 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile

3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile (PubChem CID 67585582) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile
PubChem CID67585582
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1cccc(CC2(C#N)CCNCC2C(Cc2ccc(C#N)cc2)c2cnc[nH]2)c1
InChIInChI=1S/C26H27N5/c1-19-3-2-4-22(11-19)13-26(17-28)9-10-29-15-24(26)23(25-16-30-18-31-25)12-20-5-7-21(14-27)8-6-20/h2-8,11,16,18,23-24,29H,9-10,12-13,15H2,1H3,(H,30,31)
InChIKeyFQWKYZZHFIZVKX-UHFFFAOYSA-N
XLogP4.28
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile (CID 67585582) is 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile is Cc1cccc(CC2(C#N)CCNCC2C(Cc2ccc(C#N)cc2)c2cnc[nH]2)c1.
What is the InChIKey of 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is FQWKYZZHFIZVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-19-3-2-4-22(11-19)13-26(17-28)9-10-29-15-24(26)23(25-16-30-18-31-25)12-20-5-7-21(14-27)8-6-20/h2-8,11,16,18,23-24,29H,9-10,12-13,15H2,1H3,(H,30,31).
What are the key properties of 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile?
3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 409.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-4-[(3-methylphenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 67585582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).