[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

C24H28F4N3O5PS — CID 59384307

About [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384307) has the molecular formula C24H28F4N3O5PS and a molecular weight of 577.54 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 59384307
• Molecular Formula: C24H28F4N3O5PS
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.14
• IUPAC Name: [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCCCc3ccccc3F)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C24H28F4N3O5PS/c1-23(29,15-36-37(32,33)34)22-31-30-21(38-22)17-11-12-20(18(14-17)24(26,27)28)35-13-7-3-2-4-8-16-9-5-6-10-19(16)25/h5-6,9-12,14H,2-4,7-8,13,15,29H2,1H3,(H2,32,33,34)/t23-/m0/s1
• InChIKey: KUBOXQIBWVIDOB-QHCPKHFHSA-N
• XLogP: 5.83
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	5.83
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 [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 59384307) is [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCCCc3ccccc3F)c(C(F)(F)F)c2)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is KUBOXQIBWVIDOB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28F4N3O5PS/c1-23(29,15-36-37(32,33)34)22-31-30-21(38-22)17-11-12-20(18(14-17)24(26,27)28)35-13-7-3-2-4-8-16-9-5-6-10-19(16)25/h5-6,9-12,14H,2-4,7-8,13,15,29H2,1H3,(H2,32,33,34)/t23-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 577.54 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).