[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate

C19H13Cl3F3N4O6P — CID 46235453

IUPAC[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate
SMILESC[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OP(=O)(O)O
InChIInChI=1S/C19H13Cl3F3N4O6P/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H2,30,31,32)/t8-/m0/s1
InChIKeyARBNMAVYTZFWSS-QMMMGPOBSA-N
MW587.66 g/mol
LogP5.91
Rot. Bonds7

About [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate

[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate (PubChem CID 46235453) has the molecular formula C19H13Cl3F3N4O6P and a molecular weight of 587.66 g/mol. Its IUPAC name is [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate
PubChem CID46235453
Molecular FormulaC19H13Cl3F3N4O6P
Molecular Weight587.66 g/mol
Exact Mass585.96
IUPAC Name[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate
SMILESC[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OP(=O)(O)O
InChIInChI=1S/C19H13Cl3F3N4O6P/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H2,30,31,32)/t8-/m0/s1
InChIKeyARBNMAVYTZFWSS-QMMMGPOBSA-N
XLogP5.91
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate (CID 46235453) is [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate is C[C@@H](COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)OP(=O)(O)O.
What is the InChIKey of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate?
The InChIKey is ARBNMAVYTZFWSS-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H13Cl3F3N4O6P/c1-8(35-36(30,31)32)7-33-15-4-11(20)10(3-12(15)21)16-27-18(34-28-16)14-6-29-5-9(19(23,24)25)2-13(22)17(29)26-14/h2-6,8H,7H2,1H3,(H2,30,31,32)/t8-/m0/s1.
What are the key properties of [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate?
[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate has a molecular weight of 587.66 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 46235453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).