3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C24H30F4NO4PS — CID 90218089

IUPAC3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H30F4NO4PS/c25-20-7-5-19(6-8-20)23(16-33-17-23)10-1-2-13-35-22-9-4-18(14-21(22)24(26,27)28)15-29-11-3-12-34(30,31)32/h4-9,14,29H,1-3,10-13,15-17H2,(H2,30,31,32)
InChIKeySYCPWOJPOUKCLG-UHFFFAOYSA-N
MW535.54 g/mol
LogP5.73
Rot. Bonds13

About 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218089) has the molecular formula C24H30F4NO4PS and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218089
Molecular FormulaC24H30F4NO4PS
Molecular Weight535.54 g/mol
Exact Mass535.16
IUPAC Name3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H30F4NO4PS/c25-20-7-5-19(6-8-20)23(16-33-17-23)10-1-2-13-35-22-9-4-18(14-21(22)24(26,27)28)15-29-11-3-12-34(30,31)32/h4-9,14,29H,1-3,10-13,15-17H2,(H2,30,31,32)
InChIKeySYCPWOJPOUKCLG-UHFFFAOYSA-N
XLogP5.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218089) is 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is SYCPWOJPOUKCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4NO4PS/c25-20-7-5-19(6-8-20)23(16-33-17-23)10-1-2-13-35-22-9-4-18(14-21(22)24(26,27)28)15-29-11-3-12-34(30,31)32/h4-9,14,29H,1-3,10-13,15-17H2,(H2,30,31,32).
What are the key properties of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 535.54 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).