3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid

C26H36F2NO3P — CID 78323297

IUPAC3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCC2)cc1F
InChIInChI=1S/C26H36F2NO3P/c27-24-19-22(20-29-16-9-17-33(30,31)32)25(28)18-21(24)10-3-2-6-13-26(14-7-8-15-26)23-11-4-1-5-12-23/h1,4-5,11-12,18-19,29H,2-3,6-10,13-17,20H2,(H2,30,31,32)
InChIKeyXMMQNTLONACLKF-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.24
Rot. Bonds13

About 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323297) has the molecular formula C26H36F2NO3P and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323297
Molecular FormulaC26H36F2NO3P
Molecular Weight479.55 g/mol
Exact Mass479.24
IUPAC Name3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCC2)cc1F
InChIInChI=1S/C26H36F2NO3P/c27-24-19-22(20-29-16-9-17-33(30,31)32)25(28)18-21(24)10-3-2-6-13-26(14-7-8-15-26)23-11-4-1-5-12-23/h1,4-5,11-12,18-19,29H,2-3,6-10,13-17,20H2,(H2,30,31,32)
InChIKeyXMMQNTLONACLKF-UHFFFAOYSA-N
XLogP6.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid (CID 78323297) is 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)CCCC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is XMMQNTLONACLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2NO3P/c27-24-19-22(20-29-16-9-17-33(30,31)32)25(28)18-21(24)10-3-2-6-13-26(14-7-8-15-26)23-11-4-1-5-12-23/h1,4-5,11-12,18-19,29H,2-3,6-10,13-17,20H2,(H2,30,31,32).
What are the key properties of 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 479.55 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).