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

C23H30F2NO4PS — CID 90218502

IUPAC3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(F)c1
InChIInChI=1S/C23H30F2NO4PS/c24-20-7-5-19(6-8-20)23(16-30-17-23)10-1-2-13-32-22-9-4-18(14-21(22)25)15-26-11-3-12-31(27,28)29/h4-9,14,26H,1-3,10-13,15-17H2,(H2,27,28,29)
InChIKeyQDAFQUKMUASWNO-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.85
Rot. Bonds13

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

3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218502) has the molecular formula C23H30F2NO4PS and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218502
Molecular FormulaC23H30F2NO4PS
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(F)c1
InChIInChI=1S/C23H30F2NO4PS/c24-20-7-5-19(6-8-20)23(16-30-17-23)10-1-2-13-32-22-9-4-18(14-21(22)25)15-26-11-3-12-31(27,28)29/h4-9,14,26H,1-3,10-13,15-17H2,(H2,27,28,29)
InChIKeyQDAFQUKMUASWNO-UHFFFAOYSA-N
XLogP4.85
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.85
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-[[2,5-Difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323625
3-[[4-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218089
3-[[2-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218161
3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[2-Fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218188
3-[[3-Fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218228
3-[[2,5-Difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218380
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218383
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218412
3-[[2,5-Difluoro-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218436
3-[[3-Fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218458
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-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218502) is 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is QDAFQUKMUASWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2NO4PS/c24-20-7-5-19(6-8-20)23(16-30-17-23)10-1-2-13-32-22-9-4-18(14-21(22)25)15-26-11-3-12-31(27,28)29/h4-9,14,26H,1-3,10-13,15-17H2,(H2,27,28,29).
What are the key properties of 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 485.53 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).