3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide

C26H27N5O2 — CID 67585877

IUPAC3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cccc(CC2(C(N)=O)CCN(C(=O)c3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H27N5O2/c1-18-3-2-4-21(11-18)13-26(25(28)33)9-10-31(24(32)23-15-29-17-30-23)16-22(26)12-19-5-7-20(14-27)8-6-19/h2-8,11,15,17,22H,9-10,12-13,16H2,1H3,(H2,28,33)(H,29,30)
InChIKeyOXSGBRYHELYHPI-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.01
Rot. Bonds6

About 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide

3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 67585877) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID67585877
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cccc(CC2(C(N)=O)CCN(C(=O)c3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H27N5O2/c1-18-3-2-4-21(11-18)13-26(25(28)33)9-10-31(24(32)23-15-29-17-30-23)16-22(26)12-19-5-7-20(14-27)8-6-19/h2-8,11,15,17,22H,9-10,12-13,16H2,1H3,(H2,28,33)(H,29,30)
InChIKeyOXSGBRYHELYHPI-UHFFFAOYSA-N
XLogP3.01
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide (CID 67585877) is 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide is Cc1cccc(CC2(C(N)=O)CCN(C(=O)c3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is OXSGBRYHELYHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-3-2-4-21(11-18)13-26(25(28)33)9-10-31(24(32)23-15-29-17-30-23)16-22(26)12-19-5-7-20(14-27)8-6-19/h2-8,11,15,17,22H,9-10,12-13,16H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide?
3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 67585877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).