5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide

C25H28N4O2 — CID 24826536

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O2/c1-25(2)11-9-17(10-12-25)21-13-18(16-3-6-20(30)7-4-16)5-8-22(21)29-24(31)23-27-15-19(14-26)28-23/h5,8-9,13,15-16H,3-4,6-7,10-12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyGVSDVIDQCNDSFQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.35
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826536) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826536
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O2/c1-25(2)11-9-17(10-12-25)21-13-18(16-3-6-20(30)7-4-16)5-8-22(21)29-24(31)23-27-15-19(14-26)28-23/h5,8-9,13,15-16H,3-4,6-7,10-12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyGVSDVIDQCNDSFQ-UHFFFAOYSA-N
XLogP5.35
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide (CID 24826536) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is GVSDVIDQCNDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(2)11-9-17(10-12-25)21-13-18(16-3-6-20(30)7-4-16)5-8-22(21)29-24(31)23-27-15-19(14-26)28-23/h5,8-9,13,15-16H,3-4,6-7,10-12H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).