3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid

C24H31F3NO5PS — CID 90218654

IUPAC3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)COC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H31F3NO5PS/c25-24(26,27)33-21-15-19(16-28-12-6-13-34(29,30)31)9-10-22(21)35-14-5-4-11-23(17-32-18-23)20-7-2-1-3-8-20/h1-3,7-10,15,28H,4-6,11-14,16-18H2,(H2,29,30,31)
InChIKeyKVOSIQOBDCBRNG-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.47
Rot. Bonds14

About 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218654) has the molecular formula C24H31F3NO5PS and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
PubChem CID90218654
Molecular FormulaC24H31F3NO5PS
Molecular Weight533.55 g/mol
Exact Mass533.16
IUPAC Name3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)COC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H31F3NO5PS/c25-24(26,27)33-21-15-19(16-28-12-6-13-34(29,30)31)9-10-22(21)35-14-5-4-11-23(17-32-18-23)20-7-2-1-3-8-20/h1-3,7-10,15,28H,4-6,11-14,16-18H2,(H2,29,30,31)
InChIKeyKVOSIQOBDCBRNG-UHFFFAOYSA-N
XLogP5.47
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227496
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 78324857
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218712
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-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
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-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218474
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid (CID 90218654) is 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)COC2)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
The InChIKey is KVOSIQOBDCBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3NO5PS/c25-24(26,27)33-21-15-19(16-28-12-6-13-34(29,30)31)9-10-22(21)35-14-5-4-11-23(17-32-18-23)20-7-2-1-3-8-20/h1-3,7-10,15,28H,4-6,11-14,16-18H2,(H2,29,30,31).
What are the key properties of 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid has a molecular weight of 533.55 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).