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

C23H26F3N2O6PS — CID 24860617

IUPAC[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H26F3N2O6PS/c1-22(27,15-34-35(29,30)31)21-28-14-20(36-21)16-9-10-19(18(13-16)23(24,25)26)33-12-6-5-11-32-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15,27H2,1H3,(H2,29,30,31)/t22-/m0/s1
InChIKeyHCTRUYFDZPDCFE-QFIPXVFZSA-N
MW546.50 g/mol
LogP5.35
Rot. Bonds12

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

[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24860617) has the molecular formula C23H26F3N2O6PS and a molecular weight of 546.50 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID24860617
Molecular FormulaC23H26F3N2O6PS
Molecular Weight546.50 g/mol
Exact Mass546.12
IUPAC Name[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCOc3ccccc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H26F3N2O6PS/c1-22(27,15-34-35(29,30)31)21-28-14-20(36-21)16-9-10-19(18(13-16)23(24,25)26)33-12-6-5-11-32-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15,27H2,1H3,(H2,29,30,31)/t22-/m0/s1
InChIKeyHCTRUYFDZPDCFE-QFIPXVFZSA-N
XLogP5.35
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-thiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 24860617) is [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-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-thiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is HCTRUYFDZPDCFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N2O6PS/c1-22(27,15-34-35(29,30)31)21-28-14-20(36-21)16-9-10-19(18(13-16)23(24,25)26)33-12-6-5-11-32-17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15,27H2,1H3,(H2,29,30,31)/t22-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 546.50 g/mol, XLogP of 5.35, 12 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-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24860617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).