(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C26H24F8N2O3S — CID 139476604

About (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 139476604) has the molecular formula C26H24F8N2O3S and a molecular weight of 596.54 g/mol. Its IUPAC name is (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
• PubChem CID: 139476604
• Molecular Formula: C26H24F8N2O3S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.14
• IUPAC Name: (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
• SMILES: CN(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/C26H24F8N2O3S/c1-35(2)8-3-9-40(38,39)36-14-18(10-16-4-6-22(27)20(12-16)25(29,30)31)24(37)19(15-36)11-17-5-7-23(28)21(13-17)26(32,33)34/h4-7,10-13H,3,8-9,14-15H2,1-2H3/b18-10+,19-11+
• InChIKey: VOXUANSTGVJESC-XOBNHNQQSA-N
• XLogP: 5.64
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
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'}

Frequently Asked Questions

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

The IUPAC name of (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 139476604) is (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

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

The canonical SMILES for (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CN(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)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?

The InChIKey is VOXUANSTGVJESC-XOBNHNQQSA-N. The full InChI is InChI=1S/C26H24F8N2O3S/c1-35(2)8-3-9-40(38,39)36-14-18(10-16-4-6-22(27)20(12-16)25(29,30)31)24(37)19(15-36)11-17-5-7-23(28)21(13-17)26(32,33)34/h4-7,10-13H,3,8-9,14-15H2,1-2H3/b18-10+,19-11+.

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

(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 596.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 139476604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).