3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C22H29F3NO3PS — CID 90218421

IUPAC3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H29F3NO3PS/c23-22(24,25)21-16-20(12-11-19(21)17-26-13-7-14-30(27,28)29)31-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,26H,2,5-7,10,13-15,17H2,(H2,27,28,29)
InChIKeyBXSBBAAAIXYSJW-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.87
Rot. Bonds13

About 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218421) has the molecular formula C22H29F3NO3PS and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218421
Molecular FormulaC22H29F3NO3PS
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H29F3NO3PS/c23-22(24,25)21-16-20(12-11-19(21)17-26-13-7-14-30(27,28)29)31-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,26H,2,5-7,10,13-15,17H2,(H2,27,28,29)
InChIKeyBXSBBAAAIXYSJW-UHFFFAOYSA-N
XLogP5.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.87
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-[[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-[[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-[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-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218421) is 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is BXSBBAAAIXYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3NO3PS/c23-22(24,25)21-16-20(12-11-19(21)17-26-13-7-14-30(27,28)29)31-15-6-2-5-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,26H,2,5-7,10,13-15,17H2,(H2,27,28,29).
What are the key properties of 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 475.51 g/mol, XLogP of 5.87, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).