sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate

C15H11F16N2NaO3 — CID 130238272

About sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate

sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate (PubChem CID 130238272) has the molecular formula C15H11F16N2NaO3 and a molecular weight of 594.22 g/mol. Its IUPAC name is sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate
• PubChem CID: 130238272
• Molecular Formula: C15H11F16N2NaO3
• Molecular Weight: 594.22 g/mol
• Exact Mass: 594.04
• IUPAC Name: sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate
• SMILES: O=C([O-])CCCCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na+]
• InChI: InChI=1S/C15H12F16N2O3.Na/c16-8(12(23,24)25,7(36)32-5-3-1-2-4-6(34)35)13(26,27)33-14(28,29)10(19,20)9(17,18)11(21,22)15(33,30)31;/h1-5H2,(H,32,36)(H,34,35);/q;+1/p-1
• InChIKey: DWQASHXGCIZYOZ-UHFFFAOYSA-M
• XLogP: 0.69
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.22
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate?

The IUPAC name of sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate (CID 130238272) is sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate.

What is the SMILES notation for sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate?

The canonical SMILES for sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate is O=C([O-])CCCCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na+].

What is the InChIKey of sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate?

The InChIKey is DWQASHXGCIZYOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F16N2O3.Na/c16-8(12(23,24)25,7(36)32-5-3-1-2-4-6(34)35)13(26,27)33-14(28,29)10(19,20)9(17,18)11(21,22)15(33,30)31;/h1-5H2,(H,32,36)(H,34,35);/q;+1/p-1.

What are the key properties of sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate?

sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate has a molecular weight of 594.22 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate is sourced from PubChem (CID 130238272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).