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

C22H25F3N3O6PS — CID 24860921

IUPAC[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H25F3N3O6PS/c1-21(26,14-34-35(29,30)31)20-28-27-19(36-20)15-9-10-18(17(13-15)22(23,24)25)33-12-6-5-11-32-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14,26H2,1H3,(H2,29,30,31)/t21-/m0/s1
InChIKeyVQXYOHJIUHEOAK-NRFANRHFSA-N
MW547.49 g/mol
LogP4.75
Rot. Bonds12

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

[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24860921) has the molecular formula C22H25F3N3O6PS and a molecular weight of 547.49 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID24860921
Molecular FormulaC22H25F3N3O6PS
Molecular Weight547.49 g/mol
Exact Mass547.12
IUPAC Name[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H25F3N3O6PS/c1-21(26,14-34-35(29,30)31)20-28-27-19(36-20)15-9-10-18(17(13-15)22(23,24)25)33-12-6-5-11-32-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14,26H2,1H3,(H2,29,30,31)/t21-/m0/s1
InChIKeyVQXYOHJIUHEOAK-NRFANRHFSA-N
XLogP4.75
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 24860921) is [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is VQXYOHJIUHEOAK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25F3N3O6PS/c1-21(26,14-34-35(29,30)31)20-28-27-19(36-20)15-9-10-18(17(13-15)22(23,24)25)33-12-6-5-11-32-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14,26H2,1H3,(H2,29,30,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 547.49 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24860921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).