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

C26H27N5 — CID 21193423

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccccc1CC1(C#N)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27N5/c1-21-4-2-3-5-24(21)14-26(19-28)10-12-30(13-11-26)18-25-16-29-20-31(25)17-23-8-6-22(15-27)7-9-23/h2-9,16,20H,10-14,17-18H2,1H3
InChIKeyKAKHBSGSDXBNSS-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.46
Rot. Bonds6

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

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (PubChem CID 21193423) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
PubChem CID21193423
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccccc1CC1(C#N)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27N5/c1-21-4-2-3-5-24(21)14-26(19-28)10-12-30(13-11-26)18-25-16-29-20-31(25)17-23-8-6-22(15-27)7-9-23/h2-9,16,20H,10-14,17-18H2,1H3
InChIKeyKAKHBSGSDXBNSS-UHFFFAOYSA-N
XLogP4.46
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
4-[[5-[2-[4-(methoxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 54113299
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193443
1-[3-[(4-isocyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 20664630
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
1-[1-(4-cyanophenyl)-2-(1H-imidazol-5-yl)propan-2-yl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile
CID 57225227
1-[3-[(4-cyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 21193204
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
CID 21193195
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553
4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 57254456
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile (CID 21193423) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is Cc1ccccc1CC1(C#N)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is KAKHBSGSDXBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-21-4-2-3-5-24(21)14-26(19-28)10-12-30(13-11-26)18-25-16-29-20-31(25)17-23-8-6-22(15-27)7-9-23/h2-9,16,20H,10-14,17-18H2,1H3.
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 409.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 21193423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).