6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C28H30N4O — CID 137226638

IUPAC6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C28H30N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyVOOKPSIJJTXXQB-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.49
Rot. Bonds4

About 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226638) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226638
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C28H30N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyVOOKPSIJJTXXQB-UHFFFAOYSA-N
XLogP6.49
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226638) is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is VOOKPSIJJTXXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,32).
What are the key properties of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 438.58 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).