2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C29H29F3N2O2S — CID 19571178

About 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19571178) has the molecular formula C29H29F3N2O2S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19571178
• Molecular Formula: C29H29F3N2O2S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
• InChI: InChI=1S/C29H29F3N2O2S/c1-17-7-25(29(30,31)32)34-27(23(17)15-33)37-16-22-11-18(3-5-24(22)36-2)4-6-26(35)28-12-19-8-20(13-28)10-21(9-19)14-28/h3-7,11,19-21H,8-10,12-14,16H2,1-2H3/b6-4+
• InChIKey: VNPCTVYYAYOKHB-GQCTYLIASA-N
• XLogP: 7.38
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19571178) is 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.

What is the InChIKey of 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is VNPCTVYYAYOKHB-GQCTYLIASA-N. The full InChI is InChI=1S/C29H29F3N2O2S/c1-17-7-25(29(30,31)32)34-27(23(17)15-33)37-16-22-11-18(3-5-24(22)36-2)4-6-26(35)28-12-19-8-20(13-28)10-21(9-19)14-28/h3-7,11,19-21H,8-10,12-14,16H2,1-2H3/b6-4+.

What are the key properties of 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 526.62 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19571178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).