3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C23H30F2NO4PS — CID 90218707

IUPAC3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C23H30F2NO4PS/c24-20-14-22(21(25)13-18(20)15-26-10-6-11-31(27,28)29)32-12-5-4-9-23(16-30-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,26H,4-6,9-12,15-17H2,(H2,27,28,29)
InChIKeyWCVFRMDNLFYOFH-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.85
Rot. Bonds13

About 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218707) has the molecular formula C23H30F2NO4PS and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218707
Molecular FormulaC23H30F2NO4PS
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C23H30F2NO4PS/c24-20-14-22(21(25)13-18(20)15-26-10-6-11-31(27,28)29)32-12-5-4-9-23(16-30-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,26H,4-6,9-12,15-17H2,(H2,27,28,29)
InChIKeyWCVFRMDNLFYOFH-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-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218707) is 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)COC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is WCVFRMDNLFYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2NO4PS/c24-20-14-22(21(25)13-18(20)15-26-10-6-11-31(27,28)29)32-12-5-4-9-23(16-30-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,26H,4-6,9-12,15-17H2,(H2,27,28,29).
What are the key properties of 3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-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-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).