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

C30H24F3N5O2 — CID 134139305

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

4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 134139305) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 134139305
• Molecular Formula: C30H24F3N5O2
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.19
• IUPAC Name: 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(C#CCOCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C30H24F3N5O2/c1-20-9-13-23(14-10-20)25-18-29(30(31,32)33,34-28(39)26(25)27-35-37-38-36-27)24-15-11-21(12-16-24)8-5-17-40-19-22-6-3-2-4-7-22/h2-4,6-7,9-16H,17-19H2,1H3,(H,34,39)(H,35,36,37,38)
• InChIKey: SIKGKWLRBWCGBC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 134139305) is 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

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

The canonical SMILES for 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(C#CCOCc4ccccc4)cc3)(C(F)(F)F)C2)cc1.

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

The InChIKey is SIKGKWLRBWCGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c1-20-9-13-23(14-10-20)25-18-29(30(31,32)33,34-28(39)26(25)27-35-37-38-36-27)24-15-11-21(12-16-24)8-5-17-40-19-22-6-3-2-4-7-22/h2-4,6-7,9-16H,17-19H2,1H3,(H,34,39)(H,35,36,37,38).

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

4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 543.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-2-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 134139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).