(E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol

C30H35F7N4O3S — CID 143987407

About (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol

(E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol (PubChem CID 143987407) has the molecular formula C30H35F7N4O3S and a molecular weight of 664.69 g/mol. Its IUPAC name is (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol
• PubChem CID: 143987407
• Molecular Formula: C30H35F7N4O3S
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.23
• IUPAC Name: (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol
• SMILES: C/C=C(\C)F.CO/N=C1C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)/CC(S(F)(F)(F)(F)F)CN/1C(CO)c1ccc(F)cc1
• InChI: InChI=1S/C26H28F6N4O3S.C4H7F/c1-17-13-35(16-33-17)23-9-4-18(11-25(23)38-2)10-20-12-22(40(28,29,30,31)32)14-36(26(20)34-39-3)24(15-37)19-5-7-21(27)8-6-19;1-3-4(2)5/h4-11,13,16,22,24,37H,12,14-15H2,1-3H3;3H,1-2H3/b20-10+,34-26-;4-3+
• InChIKey: WZRJJXAEBJDOFP-SSFLOKAMSA-N
• XLogP: 8.66
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol?

The IUPAC name of (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol (CID 143987407) is (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol.

What is the SMILES notation for (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol?

The canonical SMILES for (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol is C/C=C(\C)F.CO/N=C1C(=C/c2ccc(-n3cnc(C)c3)c(OC)c2)/CC(S(F)(F)(F)(F)F)CN/1C(CO)c1ccc(F)cc1.

What is the InChIKey of (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol?

The InChIKey is WZRJJXAEBJDOFP-SSFLOKAMSA-N. The full InChI is InChI=1S/C26H28F6N4O3S.C4H7F/c1-17-13-35(16-33-17)23-9-4-18(11-25(23)38-2)10-20-12-22(40(28,29,30,31)32)14-36(26(20)34-39-3)24(15-37)19-5-7-21(27)8-6-19;1-3-4(2)5/h4-11,13,16,22,24,37H,12,14-15H2,1-3H3;3H,1-2H3/b20-10+,34-26-;4-3+.

What are the key properties of (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol?

(E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol has a molecular weight of 664.69 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-fluorobut-2-ene;2-(4-fluorophenyl)-2-[(2Z,3E)-2-methoxyimino-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(pentafluoro-λ6-sulfanyl)piperidin-1-yl]ethanol is sourced from PubChem (CID 143987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).