(3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one

C28H24F8N2O3S — CID 139477584

About (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one

(3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one (PubChem CID 139477584) has the molecular formula C28H24F8N2O3S and a molecular weight of 620.56 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
• PubChem CID: 139477584
• Molecular Formula: C28H24F8N2O3S
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.14
• IUPAC Name: (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
• SMILES: C#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(C(F)(F)F)c2)C(=O)/C(=C/c2ccc(F)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C28H24F8N2O3S/c1-3-9-37(2)10-4-11-42(40,41)38-16-20(12-18-5-7-24(29)22(14-18)27(31,32)33)26(39)21(17-38)13-19-6-8-25(30)23(15-19)28(34,35)36/h1,5-8,12-15H,4,9-11,16-17H2,2H3/b20-12+,21-13+
• InChIKey: RIASCXUMWJFLMF-ZIOPAAQOSA-N
• XLogP: 5.64
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?

The IUPAC name of (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one (CID 139477584) is (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one.

What is the SMILES notation for (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?

The canonical SMILES for (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one is C#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(C(F)(F)F)c2)C(=O)/C(=C/c2ccc(F)c(C(F)(F)F)c2)C1.

What is the InChIKey of (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?

The InChIKey is RIASCXUMWJFLMF-ZIOPAAQOSA-N. The full InChI is InChI=1S/C28H24F8N2O3S/c1-3-9-37(2)10-4-11-42(40,41)38-16-20(12-18-5-7-24(29)22(14-18)27(31,32)33)26(39)21(17-38)13-19-6-8-25(30)23(15-19)28(34,35)36/h1,5-8,12-15H,4,9-11,16-17H2,2H3/b20-12+,21-13+.

What are the key properties of (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one?

(3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one has a molecular weight of 620.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one is sourced from PubChem (CID 139477584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).