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

C29H28F3N5O — CID 122362892

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

2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362892) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 122362892
• Molecular Formula: C29H28F3N5O
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[4-(3-cyclohexylprop-1-ynyl)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#CCC4CCCCC4)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C29H28F3N5O/c1-19-10-14-22(15-11-19)24-18-28(29(30,31)32,33-27(38)25(24)26-34-36-37-35-26)23-16-12-21(13-17-23)9-5-8-20-6-3-2-4-7-20/h10-17,20H,2-4,6-8,18H2,1H3,(H,33,38)(H,34,35,36,37)
• InChIKey: JXDWPXYGQBXLHU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	5.72
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-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of 2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362892) is 2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

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

The canonical SMILES for 2-[4-(3-cyclohexylprop-1-ynyl)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#CCC4CCCCC4)cc3)(C(F)(F)F)C2)cc1.

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

The InChIKey is JXDWPXYGQBXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-19-10-14-22(15-11-19)24-18-28(29(30,31)32,33-27(38)25(24)26-34-36-37-35-26)23-16-12-21(13-17-23)9-5-8-20-6-3-2-4-7-20/h10-17,20H,2-4,6-8,18H2,1H3,(H,33,38)(H,34,35,36,37).

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

2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 519.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-cyclohexylprop-1-ynyl)phenyl]-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).