3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium

C24H32F2N2O3PS+ — CID 90227500

IUPAC3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cn1
InChIInChI=1S/C24H31F2N2O3PS/c25-20-8-6-19(7-9-20)24(10-1-2-11-24)12-3-4-15-33-23-18-28-21(16-22(23)26)17-27-13-5-14-31-32(29)30/h6-9,16,18,27H,1-5,10-15,17H2/p+1
InChIKeyFDCRZSFXPZUHJH-UHFFFAOYSA-O
MW497.57 g/mol
LogP6.28
Rot. Bonds14

About 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227500) has the molecular formula C24H32F2N2O3PS+ and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227500
Molecular FormulaC24H32F2N2O3PS+
Molecular Weight497.57 g/mol
Exact Mass497.18
IUPAC Name3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cn1
InChIInChI=1S/C24H31F2N2O3PS/c25-20-8-6-19(7-9-20)24(10-1-2-11-24)12-3-4-15-33-23-18-28-21(16-22(23)26)17-27-13-5-14-31-32(29)30/h6-9,16,18,27H,1-5,10-15,17H2/p+1
InChIKeyFDCRZSFXPZUHJH-UHFFFAOYSA-O
XLogP6.28
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227500) is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is FDCRZSFXPZUHJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31F2N2O3PS/c25-20-8-6-19(7-9-20)24(10-1-2-11-24)12-3-4-15-33-23-18-28-21(16-22(23)26)17-27-13-5-14-31-32(29)30/h6-9,16,18,27H,1-5,10-15,17H2/p+1.
What are the key properties of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 497.57 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).