3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid

C21H29FNO3PS — CID 90218228

IUPAC3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C21H29FNO3PS/c22-20-16-19(17-23-13-7-14-27(24,25)26)11-12-21(20)28-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,23H,2,5-7,10,13-15,17H2,(H2,24,25,26)
InChIKeySRHHSHBZKVPVMH-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.99
Rot. Bonds13

About 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid

3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218228) has the molecular formula C21H29FNO3PS and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218228
Molecular FormulaC21H29FNO3PS
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C21H29FNO3PS/c22-20-16-19(17-23-13-7-14-27(24,25)26)11-12-21(20)28-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,23H,2,5-7,10,13-15,17H2,(H2,24,25,26)
InChIKeySRHHSHBZKVPVMH-UHFFFAOYSA-N
XLogP4.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.99
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
N-[(2-fluorophenyl)methyl]-3-phenylsulfanylpropan-1-amine
CID 4788879
[1-(Benzhydrylamino)-3-methylsulfanylpropyl]-hydroxy-oxophosphanium
CID 6331333
[[(4-Fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid
CID 42950565
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-[[3-Chloro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]-1,1-difluoropropyl]phosphonic acid
CID 90218187
3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid (CID 90218228) is 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is SRHHSHBZKVPVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO3PS/c22-20-16-19(17-23-13-7-14-27(24,25)26)11-12-21(20)28-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,23H,2,5-7,10,13-15,17H2,(H2,24,25,26).
What are the key properties of 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 425.51 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).