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

C22H24ClF3N3O6PS — CID 24860981

IUPAC[(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCOCCc3ccc(Cl)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)15-4-7-18(17(12-15)22(24,25)26)34-11-10-33-9-8-14-2-5-16(23)6-3-14/h2-7,12H,8-11,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyAKUBYUOSKWNTRU-NRFANRHFSA-N
MW581.94 g/mol
LogP4.80
Rot. Bonds12

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

[(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24860981) has the molecular formula C22H24ClF3N3O6PS and a molecular weight of 581.94 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID24860981
Molecular FormulaC22H24ClF3N3O6PS
Molecular Weight581.94 g/mol
Exact Mass581.08
IUPAC Name[(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCOCCc3ccc(Cl)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)15-4-7-18(17(12-15)22(24,25)26)34-11-10-33-9-8-14-2-5-16(23)6-3-14/h2-7,12H,8-11,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyAKUBYUOSKWNTRU-NRFANRHFSA-N
XLogP4.80
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.94
LogP ≤ 54.80
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-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 24860981) is [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCOCCc3ccc(Cl)cc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is AKUBYUOSKWNTRU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)15-4-7-18(17(12-15)22(24,25)26)34-11-10-33-9-8-14-2-5-16(23)6-3-14/h2-7,12H,8-11,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 581.94 g/mol, XLogP of 4.80, 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-[2-[2-(4-chlorophenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24860981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).