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

C23H31FNO4PS — CID 90218712

IUPAC3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cc1
InChIInChI=1S/C23H31FNO4PS/c24-21-8-6-20(7-9-21)23(17-29-18-23)12-1-2-15-31-22-10-4-19(5-11-22)16-25-13-3-14-30(26,27)28/h4-11,25H,1-3,12-18H2,(H2,26,27,28)
InChIKeyYPYGFTHKBBZNMP-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.71
Rot. Bonds13

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

3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218712) has the molecular formula C23H31FNO4PS and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218712
Molecular FormulaC23H31FNO4PS
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cc1
InChIInChI=1S/C23H31FNO4PS/c24-21-8-6-20(7-9-21)23(17-29-18-23)12-1-2-15-31-22-10-4-19(5-11-22)16-25-13-3-14-30(26,27)28/h4-11,25H,1-3,12-18H2,(H2,26,27,28)
InChIKeyYPYGFTHKBBZNMP-UHFFFAOYSA-N
XLogP4.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.71
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-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218391
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218474
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218445
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
CID 78320469
3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227496
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218712) is 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cc1.
What is the InChIKey of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is YPYGFTHKBBZNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FNO4PS/c24-21-8-6-20(7-9-21)23(17-29-18-23)12-1-2-15-31-22-10-4-19(5-11-22)16-25-13-3-14-30(26,27)28/h4-11,25H,1-3,12-18H2,(H2,26,27,28).
What are the key properties of 3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 467.54 g/mol, XLogP of 4.71, 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]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).