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

C24H29F4NO5PS+ — CID 90227496

IUPAC3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F4NO5PS/c25-20-7-2-1-6-19(20)23(16-32-17-23)10-3-4-13-36-22-9-8-18(14-21(22)34-24(26,27)28)15-29-11-5-12-33-35(30)31/h1-2,6-9,14,29H,3-5,10-13,15-17H2/p+1
InChIKeyXEVVQGXSKUHWPT-UHFFFAOYSA-O
MW550.53 g/mol
LogP6.10
Rot. Bonds15

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

3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227496) has the molecular formula C24H29F4NO5PS+ and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227496
Molecular FormulaC24H29F4NO5PS+
Molecular Weight550.53 g/mol
Exact Mass550.14
IUPAC Name3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F4NO5PS/c25-20-7-2-1-6-19(20)23(16-32-17-23)10-3-4-13-36-22-9-8-18(14-21(22)34-24(26,27)28)15-29-11-5-12-33-35(30)31/h1-2,6-9,14,29H,3-5,10-13,15-17H2/p+1
InChIKeyXEVVQGXSKUHWPT-UHFFFAOYSA-O
XLogP6.10
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227780
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227913
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90220405
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227495
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227496) is 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is XEVVQGXSKUHWPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28F4NO5PS/c25-20-7-2-1-6-19(20)23(16-32-17-23)10-3-4-13-36-22-9-8-18(14-21(22)34-24(26,27)28)15-29-11-5-12-33-35(30)31/h1-2,6-9,14,29H,3-5,10-13,15-17H2/p+1.
What are the key properties of 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 550.53 g/mol, XLogP of 6.10, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).