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

C24H32F4NO3PS — CID 90218108

IUPAC3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C24H32F4NO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-34-22-11-6-18(16-21(22)24(26,27)28)17-29-13-5-14-33(30,31)32/h6-11,16,29H,3-5,12-15,17H2,1-2H3,(H2,30,31,32)
InChIKeyXHURQRKMEMFJFB-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.74
Rot. Bonds13

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

3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218108) has the molecular formula C24H32F4NO3PS and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218108
Molecular FormulaC24H32F4NO3PS
Molecular Weight521.56 g/mol
Exact Mass521.18
IUPAC Name3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C24H32F4NO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-34-22-11-6-18(16-21(22)24(26,27)28)17-29-13-5-14-33(30,31)32/h6-11,16,29H,3-5,12-15,17H2,1-2H3,(H2,30,31,32)
InChIKeyXHURQRKMEMFJFB-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218108) is 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is XHURQRKMEMFJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4NO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-34-22-11-6-18(16-21(22)24(26,27)28)17-29-13-5-14-33(30,31)32/h6-11,16,29H,3-5,12-15,17H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[[4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(4-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-(4-fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).