2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C28H26F3N5O — CID 122362894

About 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362894) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 122362894
• Molecular Formula: C28H26F3N5O
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(C#CC4CCCCC4)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C28H26F3N5O/c1-18-7-13-21(14-8-18)23-17-27(28(29,30)31,32-26(37)24(23)25-33-35-36-34-25)22-15-11-20(12-16-22)10-9-19-5-3-2-4-6-19/h7-8,11-16,19H,2-6,17H2,1H3,(H,32,37)(H,33,34,35,36)
• InChIKey: XDFIGNFWIQJYCN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362894) is 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(C#CC4CCCCC4)cc3)(C(F)(F)F)C2)cc1.

What is the InChIKey of 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is XDFIGNFWIQJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-18-7-13-21(14-8-18)23-17-27(28(29,30)31,32-26(37)24(23)25-33-35-36-34-25)22-15-11-20(12-16-22)10-9-19-5-3-2-4-6-19/h7-8,11-16,19H,2-6,17H2,1H3,(H,32,37)(H,33,34,35,36).

What are the key properties of 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 505.54 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-cyclohexylethynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).