3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C24H32F4NO3PS — CID 90218431

IUPAC3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C24H32F4NO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-34-22-11-10-18(16-20(22)24(26,27)28)17-29-13-7-14-33(30,31)32/h3-4,8-11,16,29H,5-7,12-15,17H2,1-2H3,(H2,30,31,32)
InChIKeyOXMSJQYHGGOWDL-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.74
Rot. Bonds13

About 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218431) has the molecular formula C24H32F4NO3PS and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218431
Molecular FormulaC24H32F4NO3PS
Molecular Weight521.56 g/mol
Exact Mass521.18
IUPAC Name3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccccc1F
InChIInChI=1S/C24H32F4NO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-34-22-11-10-18(16-20(22)24(26,27)28)17-29-13-7-14-33(30,31)32/h3-4,8-11,16,29H,5-7,12-15,17H2,1-2H3,(H2,30,31,32)
InChIKeyOXMSJQYHGGOWDL-UHFFFAOYSA-N
XLogP6.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.74
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-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218089
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[2-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218161
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-[[2-Fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218188
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218431) is 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccccc1F.
What is the InChIKey of 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is OXMSJQYHGGOWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4NO3PS/c1-23(2,19-8-3-4-9-21(19)25)12-5-6-15-34-22-11-10-18(16-20(22)24(26,27)28)17-29-13-7-14-33(30,31)32/h3-4,8-11,16,29H,5-7,12-15,17H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 521.56 g/mol, XLogP of 6.74, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).