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

C28H27F8N5O3S — CID 139477583

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

(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 139477583) has the molecular formula C28H27F8N5O3S and a molecular weight of 665.61 g/mol. Its IUPAC name is (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
• PubChem CID: 139477583
• Molecular Formula: C28H27F8N5O3S
• Molecular Weight: 665.61 g/mol
• Exact Mass: 665.17
• IUPAC Name: (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
• SMILES: CN(CCCN=[N+]=[N-])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/C28H27F8N5O3S/c1-40(9-2-8-38-39-37)10-3-11-45(43,44)41-16-20(12-18-4-6-24(29)22(14-18)27(31,32)33)26(42)21(17-41)13-19-5-7-25(30)23(15-19)28(34,35)36/h4-7,12-15H,2-3,8-11,16-17H2,1H3/b20-12+,21-13+
• InChIKey: AULYNVJFMGLQDB-ZIOPAAQOSA-N
• XLogP: 6.71
• TPSA: 106.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 139477583) is (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

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

The canonical SMILES for (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CN(CCCN=[N+]=[N-])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-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?

The InChIKey is AULYNVJFMGLQDB-ZIOPAAQOSA-N. The full InChI is InChI=1S/C28H27F8N5O3S/c1-40(9-2-8-38-39-37)10-3-11-45(43,44)41-16-20(12-18-4-6-24(29)22(14-18)27(31,32)33)26(42)21(17-41)13-19-5-7-25(30)23(15-19)28(34,35)36/h4-7,12-15H,2-3,8-11,16-17H2,1H3/b20-12+,21-13+.

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

(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 665.61 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 139477583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).