1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine

C22H24F8N2O2S — CID 166698124

About 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine

1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine (PubChem CID 166698124) has the molecular formula C22H24F8N2O2S and a molecular weight of 532.50 g/mol. Its IUPAC name is 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine.

Molecular Properties

• Compound Name: 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine
• PubChem CID: 166698124
• Molecular Formula: C22H24F8N2O2S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine
• SMILES: CCC/C(=N\C=C(/C)C(F)=CC(F)(C(F)(F)F)C(F)(F)F)c1ncc(C2CC2)cc1S(=O)(=O)CC
• InChI: InChI=1S/C22H24F8N2O2S/c1-4-6-17(19-18(35(33,34)5-2)9-15(12-32-19)14-7-8-14)31-11-13(3)16(23)10-20(24,21(25,26)27)22(28,29)30/h9-12,14H,4-8H2,1-3H3/b13-11+,16-10?,31-17+
• InChIKey: YZQIPLVDJUZVHL-AQAIDGKOSA-N
• XLogP: 6.93
• TPSA: 59.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine?

The IUPAC name of 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine (CID 166698124) is 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine.

What is the SMILES notation for 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine?

The canonical SMILES for 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine is CCC/C(=N\C=C(/C)C(F)=CC(F)(C(F)(F)F)C(F)(F)F)c1ncc(C2CC2)cc1S(=O)(=O)CC.

What is the InChIKey of 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine?

The InChIKey is YZQIPLVDJUZVHL-AQAIDGKOSA-N. The full InChI is InChI=1S/C22H24F8N2O2S/c1-4-6-17(19-18(35(33,34)5-2)9-15(12-32-19)14-7-8-14)31-11-13(3)16(23)10-20(24,21(25,26)27)22(28,29)30/h9-12,14H,4-8H2,1-3H3/b13-11+,16-10?,31-17+.

What are the key properties of 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine?

1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine has a molecular weight of 532.50 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-N-[(1E)-3,5,6,6,6-pentafluoro-2-methyl-5-(trifluoromethyl)hexa-1,3-dienyl]butan-1-imine is sourced from PubChem (CID 166698124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).