[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate

C20H29F3N3O5PS — CID 78029336

About [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate

[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate (PubChem CID 78029336) has the molecular formula C20H29F3N3O5PS and a molecular weight of 511.50 g/mol. Its IUPAC name is [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
• PubChem CID: 78029336
• Molecular Formula: C20H29F3N3O5PS
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.15
• IUPAC Name: [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
• SMILES: CCCCCCCCCOc1ccc(-c2nnc(C(N)COP(=O)(O)O)s2)cc1C(F)(F)F
• InChI: InChI=1S/C20H29F3N3O5PS/c1-2-3-4-5-6-7-8-11-30-17-10-9-14(12-15(17)20(21,22)23)18-25-26-19(33-18)16(24)13-31-32(27,28)29/h9-10,12,16H,2-8,11,13,24H2,1H3,(H2,27,28,29)
• InChIKey: ZNPDKVQTGHHPRS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate?

The IUPAC name of [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate (CID 78029336) is [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate.

What is the SMILES notation for [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate?

The canonical SMILES for [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate is CCCCCCCCCOc1ccc(-c2nnc(C(N)COP(=O)(O)O)s2)cc1C(F)(F)F.

What is the InChIKey of [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate?

The InChIKey is ZNPDKVQTGHHPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N3O5PS/c1-2-3-4-5-6-7-8-11-30-17-10-9-14(12-15(17)20(21,22)23)18-25-26-19(33-18)16(24)13-31-32(27,28)29/h9-10,12,16H,2-8,11,13,24H2,1H3,(H2,27,28,29).

What are the key properties of [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate?

[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 511.50 g/mol, XLogP of 5.46, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 78029336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).