N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide

C28H26F6N2OSi — CID 90961364

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide (PubChem CID 90961364) has the molecular formula C28H26F6N2OSi and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide
• PubChem CID: 90961364
• Molecular Formula: C28H26F6N2OSi
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide
• SMILES: Cc1ccccc1-c1cc(C#C[Si](C)(C)C)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H26F6N2OSi/c1-18-7-5-6-8-23(18)24-16-22(10-12-38(2,3)4)36-17-25(24)26(37)35-11-9-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h5-8,13-17H,9,11H2,1-4H3,(H,35,37)
• InChIKey: HSTZXYBUTDBMQF-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide (CID 90961364) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide is Cc1ccccc1-c1cc(C#C[Si](C)(C)C)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?

The InChIKey is HSTZXYBUTDBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2OSi/c1-18-7-5-6-8-23(18)24-16-22(10-12-38(2,3)4)36-17-25(24)26(37)35-11-9-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h5-8,13-17H,9,11H2,1-4H3,(H,35,37).

What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 90961364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).