3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C24H29F5NO4PS — CID 90218188

IUPAC3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccc(F)cc3)COC2)cc1F
InChIInChI=1S/C24H29F5NO4PS/c25-19-6-4-18(5-7-19)23(15-34-16-23)8-1-2-11-36-22-13-21(26)17(12-20(22)24(27,28)29)14-30-9-3-10-35(31,32)33/h4-7,12-13,30H,1-3,8-11,14-16H2,(H2,31,32,33)
InChIKeyJXBKSYJBMXGQIY-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.87
Rot. Bonds13

About 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218188) has the molecular formula C24H29F5NO4PS and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218188
Molecular FormulaC24H29F5NO4PS
Molecular Weight553.53 g/mol
Exact Mass553.15
IUPAC Name3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccc(F)cc3)COC2)cc1F
InChIInChI=1S/C24H29F5NO4PS/c25-19-6-4-18(5-7-19)23(15-34-16-23)8-1-2-11-36-22-13-21(26)17(12-20(22)24(27,28)29)14-30-9-3-10-35(31,32)33/h4-7,12-13,30H,1-3,8-11,14-16H2,(H2,31,32,33)
InChIKeyJXBKSYJBMXGQIY-UHFFFAOYSA-N
XLogP5.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218089
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[2-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218161
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218383
3-[[4-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218412
Bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
CID 90218414
3-[[4-[4-(1-Phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218429
3-[[4-[5-(2-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218431
3-[[2-Fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218465
3-[[3-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218188) is 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccc(F)cc3)COC2)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is JXBKSYJBMXGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5NO4PS/c25-19-6-4-18(5-7-19)23(15-34-16-23)8-1-2-11-36-22-13-21(26)17(12-20(22)24(27,28)29)14-30-9-3-10-35(31,32)33/h4-7,12-13,30H,1-3,8-11,14-16H2,(H2,31,32,33).
What are the key properties of 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 553.53 g/mol, XLogP of 5.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).