3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C24H30F4NO4PS — CID 90218161

IUPAC3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C24H30F4NO4PS/c25-21-14-22(20(24(26,27)28)13-18(21)15-29-10-6-11-34(30,31)32)35-12-5-4-9-23(16-33-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,29H,4-6,9-12,15-17H2,(H2,30,31,32)
InChIKeyIPPXYXATPCQYTG-UHFFFAOYSA-N
MW535.54 g/mol
LogP5.73
Rot. Bonds13

About 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218161) has the molecular formula C24H30F4NO4PS and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218161
Molecular FormulaC24H30F4NO4PS
Molecular Weight535.54 g/mol
Exact Mass535.16
IUPAC Name3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C24H30F4NO4PS/c25-21-14-22(20(24(26,27)28)13-18(21)15-29-10-6-11-34(30,31)32)35-12-5-4-9-23(16-33-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,29H,4-6,9-12,15-17H2,(H2,30,31,32)
InChIKeyIPPXYXATPCQYTG-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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Related Compounds

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-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[2-Fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218188
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218383
3-[[4-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393
3-[[4-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218412
Bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
CID 90218414
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
3-[[2-Fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218465
3-[[3-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218161) is 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)COC2)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is IPPXYXATPCQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4NO4PS/c25-21-14-22(20(24(26,27)28)13-18(21)15-29-10-6-11-34(30,31)32)35-12-5-4-9-23(16-33-17-23)19-7-2-1-3-8-19/h1-3,7-8,13-14,29H,4-6,9-12,15-17H2,(H2,30,31,32).
What are the key properties of 3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(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-[[2-fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).