3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid

C22H30F2NO3PS — CID 90218471

IUPAC3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cc(SCCCCCc2ccc(F)cc2)c(F)cc1CNCCCP(=O)(O)O
InChIInChI=1S/C22H30F2NO3PS/c1-17-14-22(21(24)15-19(17)16-25-11-5-12-29(26,27)28)30-13-4-2-3-6-18-7-9-20(23)10-8-18/h7-10,14-15,25H,2-6,11-13,16H2,1H3,(H2,26,27,28)
InChIKeyANZUHVJTCALSDR-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.44
Rot. Bonds13

About 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid

3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid (PubChem CID 90218471) has the molecular formula C22H30F2NO3PS and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid
PubChem CID90218471
Molecular FormulaC22H30F2NO3PS
Molecular Weight457.52 g/mol
Exact Mass457.17
IUPAC Name3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cc(SCCCCCc2ccc(F)cc2)c(F)cc1CNCCCP(=O)(O)O
InChIInChI=1S/C22H30F2NO3PS/c1-17-14-22(21(24)15-19(17)16-25-11-5-12-29(26,27)28)30-13-4-2-3-6-18-7-9-20(23)10-8-18/h7-10,14-15,25H,2-6,11-13,16H2,1H3,(H2,26,27,28)
InChIKeyANZUHVJTCALSDR-UHFFFAOYSA-N
XLogP5.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-Difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71711503
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 77847817
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
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-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393
3-[[4-(5-Phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218421
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid (CID 90218471) is 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid is Cc1cc(SCCCCCc2ccc(F)cc2)c(F)cc1CNCCCP(=O)(O)O.
What is the InChIKey of 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid?
The InChIKey is ANZUHVJTCALSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2NO3PS/c1-17-14-22(21(24)15-19(17)16-25-11-5-12-29(26,27)28)30-13-4-2-3-6-18-7-9-20(23)10-8-18/h7-10,14-15,25H,2-6,11-13,16H2,1H3,(H2,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid?
3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid has a molecular weight of 457.52 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-2-methylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).