3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C25H33F3NO3PS — CID 90218511

IUPAC3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cc1F
InChIInChI=1S/C25H33F3NO3PS/c26-21-8-6-20(7-9-21)25(10-1-2-11-25)12-3-4-15-34-24-17-22(27)19(16-23(24)28)18-29-13-5-14-33(30,31)32/h6-9,16-17,29H,1-5,10-15,18H2,(H2,30,31,32)
InChIKeyGCQYRCQRGOJEIL-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.54
Rot. Bonds13

About 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218511) has the molecular formula C25H33F3NO3PS and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218511
Molecular FormulaC25H33F3NO3PS
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Name3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cc1F
InChIInChI=1S/C25H33F3NO3PS/c26-21-8-6-20(7-9-21)25(10-1-2-11-25)12-3-4-15-34-24-17-22(27)19(16-23(24)28)18-29-13-5-14-33(30,31)32/h6-9,16-17,29H,1-5,10-15,18H2,(H2,30,31,32)
InChIKeyGCQYRCQRGOJEIL-UHFFFAOYSA-N
XLogP6.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.54
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-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218511) is 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is GCQYRCQRGOJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3NO3PS/c26-21-8-6-20(7-9-21)25(10-1-2-11-25)12-3-4-15-34-24-17-22(27)19(16-23(24)28)18-29-13-5-14-33(30,31)32/h6-9,16-17,29H,1-5,10-15,18H2,(H2,30,31,32).
What are the key properties of 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 515.58 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).