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

C26H36F2NO3PS — CID 90218510

IUPAC3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(F)c1
InChIInChI=1S/C26H36F2NO3PS/c27-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-34-25-12-7-21(19-24(25)28)20-29-16-6-17-33(30,31)32/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32)
InChIKeyJENZEKOMPGJAOU-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.79
Rot. Bonds13

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

3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218510) has the molecular formula C26H36F2NO3PS and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218510
Molecular FormulaC26H36F2NO3PS
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(F)c1
InChIInChI=1S/C26H36F2NO3PS/c27-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-34-25-12-7-21(19-24(25)28)20-29-16-6-17-33(30,31)32/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32)
InChIKeyJENZEKOMPGJAOU-UHFFFAOYSA-N
XLogP6.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.79
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-[[2,5-Difluoro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323294
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-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
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-[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-(5-Phenylpentylsulfanyl)-2-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218421

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218510) is 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is JENZEKOMPGJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2NO3PS/c27-23-10-8-22(9-11-23)26(13-2-1-3-14-26)15-4-5-18-34-25-12-7-21(19-24(25)28)20-29-16-6-17-33(30,31)32/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32).
What are the key properties of 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 511.62 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).