3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

C23H28F3NO4PS+ — CID 90227780

IUPAC3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cc1F
InChIInChI=1S/C23H27F3NO4PS/c24-19-7-2-1-6-18(19)23(15-30-16-23)8-3-4-11-33-22-13-20(25)17(12-21(22)26)14-27-9-5-10-31-32(28)29/h1-2,6-7,12-13,27H,3-5,8-11,14-16H2/p+1
InChIKeyFLLIFGOTOUKMGK-UHFFFAOYSA-O
MW502.52 g/mol
LogP5.48
Rot. Bonds14

About 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227780) has the molecular formula C23H28F3NO4PS+ and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227780
Molecular FormulaC23H28F3NO4PS+
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cc1F
InChIInChI=1S/C23H27F3NO4PS/c24-19-7-2-1-6-18(19)23(15-30-16-23)8-3-4-11-33-22-13-20(25)17(12-21(22)26)14-27-9-5-10-31-32(28)29/h1-2,6-7,12-13,27H,3-5,8-11,14-16H2/p+1
InChIKeyFLLIFGOTOUKMGK-UHFFFAOYSA-O
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227496
bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90220405
3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227495
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227913
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227780) is 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is FLLIFGOTOUKMGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27F3NO4PS/c24-19-7-2-1-6-18(19)23(15-30-16-23)8-3-4-11-33-22-13-20(25)17(12-21(22)26)14-27-9-5-10-31-32(28)29/h1-2,6-7,12-13,27H,3-5,8-11,14-16H2/p+1.
What are the key properties of 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 502.52 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).