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

C25H35FN2O3PS+ — CID 90227932

IUPAC3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H34FN2O3PS/c26-23-18-22(19-27-15-9-16-31-32(29)30)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2/p+1
InChIKeyPCRHGRLBFLYWGT-UHFFFAOYSA-O
MW493.61 g/mol
LogP6.53
Rot. Bonds14

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

3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227932) has the molecular formula C25H35FN2O3PS+ and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227932
Molecular FormulaC25H35FN2O3PS+
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H34FN2O3PS/c26-23-18-22(19-27-15-9-16-31-32(29)30)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2/p+1
InChIKeyPCRHGRLBFLYWGT-UHFFFAOYSA-O
XLogP6.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.53
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-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227932) is 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is PCRHGRLBFLYWGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34FN2O3PS/c26-23-18-22(19-27-15-9-16-31-32(29)30)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2/p+1.
What are the key properties of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 493.61 g/mol, XLogP of 6.53, 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-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).