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

C27H29N5 — CID 57225227

IUPAC1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccccc1CC1(C#N)CCN(C(C)(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1
InChIInChI=1S/C27H29N5/c1-21-5-3-4-6-24(21)16-27(19-29)11-13-32(14-12-27)26(2,25-18-30-20-31-25)15-22-7-9-23(17-28)10-8-22/h3-10,18,20H,11-16H2,1-2H3,(H,30,31)
InChIKeyTZOYJUQGUMSRHN-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.90
Rot. Bonds6

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

1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (PubChem CID 57225227) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
PubChem CID57225227
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccccc1CC1(C#N)CCN(C(C)(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1
InChIInChI=1S/C27H29N5/c1-21-5-3-4-6-24(21)16-27(19-29)11-13-32(14-12-27)26(2,25-18-30-20-31-25)15-22-7-9-23(17-28)10-8-22/h3-10,18,20H,11-16H2,1-2H3,(H,30,31)
InChIKeyTZOYJUQGUMSRHN-UHFFFAOYSA-N
XLogP4.90
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (CID 57225227) is 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is Cc1ccccc1CC1(C#N)CCN(C(C)(Cc2ccc(C#N)cc2)c2cnc[nH]2)CC1.
What is the InChIKey of 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is TZOYJUQGUMSRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-21-5-3-4-6-24(21)16-27(19-29)11-13-32(14-12-27)26(2,25-18-30-20-31-25)15-22-7-9-23(17-28)10-8-22/h3-10,18,20H,11-16H2,1-2H3,(H,30,31).
What are the key properties of 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 57225227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).