3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C27H36F4NO3PS — CID 90218393

IUPAC3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H36F4NO3PS/c28-24-10-3-2-9-22(24)26(13-4-1-5-14-26)15-6-7-18-37-25-12-11-21(19-23(25)27(29,30)31)20-32-16-8-17-36(33,34)35/h2-3,9-12,19,32H,1,4-8,13-18,20H2,(H2,33,34,35)
InChIKeyMUEKZFHKKFHACL-UHFFFAOYSA-N
MW561.62 g/mol
LogP7.67
Rot. Bonds13

About 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218393) has the molecular formula C27H36F4NO3PS and a molecular weight of 561.62 g/mol. Its IUPAC name is 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218393
Molecular FormulaC27H36F4NO3PS
Molecular Weight561.62 g/mol
Exact Mass561.21
IUPAC Name3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H36F4NO3PS/c28-24-10-3-2-9-22(24)26(13-4-1-5-14-26)15-6-7-18-37-25-12-11-21(19-23(25)27(29,30)31)20-32-16-8-17-36(33,34)35/h2-3,9-12,19,32H,1,4-8,13-18,20H2,(H2,33,34,35)
InChIKeyMUEKZFHKKFHACL-UHFFFAOYSA-N
XLogP7.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 57.67
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-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218393) is 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is MUEKZFHKKFHACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F4NO3PS/c28-24-10-3-2-9-22(24)26(13-4-1-5-14-26)15-6-7-18-37-25-12-11-21(19-23(25)27(29,30)31)20-32-16-8-17-36(33,34)35/h2-3,9-12,19,32H,1,4-8,13-18,20H2,(H2,33,34,35).
What are the key properties of 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 561.62 g/mol, XLogP of 7.67, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).