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

C26H28N4O2 — CID 21193274

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1CC1(C(=O)O)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N4O2/c1-20-4-2-3-5-23(20)14-26(25(31)32)10-12-29(13-11-26)18-24-16-28-19-30(24)17-22-8-6-21(15-27)7-9-22/h2-9,16,19H,10-14,17-18H2,1H3,(H,31,32)
InChIKeyHLUKOXOAPISONN-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.02
Rot. Bonds7

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

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 21193274) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID21193274
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1CC1(C(=O)O)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H28N4O2/c1-20-4-2-3-5-23(20)14-26(25(31)32)10-12-29(13-11-26)18-24-16-28-19-30(24)17-22-8-6-21(15-27)7-9-22/h2-9,16,19H,10-14,17-18H2,1H3,(H,31,32)
InChIKeyHLUKOXOAPISONN-UHFFFAOYSA-N
XLogP4.02
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-carbonitrile
CID 21193423
1-[3-[(4-cyanophenyl)methyl]imidazole-4-carbonyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 21193204
4-[[5-[2-[4-(methoxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 54113299
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-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[(3-cyanophenyl)methyl]-1-[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 70204924
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193443
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 21193274) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid is Cc1ccccc1CC1(C(=O)O)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-carboxylic acid?
The InChIKey is HLUKOXOAPISONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-20-4-2-3-5-23(20)14-26(25(31)32)10-12-29(13-11-26)18-24-16-28-19-30(24)17-22-8-6-21(15-27)7-9-22/h2-9,16,19H,10-14,17-18H2,1H3,(H,31,32).
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 428.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 21193274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).