3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C27H37F3NO3PS — CID 90218429

IUPAC3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F3NO3PS/c28-27(29,30)24-20-22(21-31-17-9-18-35(32,33)34)12-13-25(24)36-19-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,31H,2,5-9,14-19,21H2,(H2,32,33,34)
InChIKeyMAIXRQAXFXSNRF-UHFFFAOYSA-N
MW543.63 g/mol
LogP7.53
Rot. Bonds13

About 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218429) has the molecular formula C27H37F3NO3PS and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218429
Molecular FormulaC27H37F3NO3PS
Molecular Weight543.63 g/mol
Exact Mass543.22
IUPAC Name3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F3NO3PS/c28-27(29,30)24-20-22(21-31-17-9-18-35(32,33)34)12-13-25(24)36-19-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,31H,2,5-9,14-19,21H2,(H2,32,33,34)
InChIKeyMAIXRQAXFXSNRF-UHFFFAOYSA-N
XLogP7.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218429) is 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is MAIXRQAXFXSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3NO3PS/c28-27(29,30)24-20-22(21-31-17-9-18-35(32,33)34)12-13-25(24)36-19-8-7-16-26(14-5-2-6-15-26)23-10-3-1-4-11-23/h1,3-4,10-13,20,31H,2,5-9,14-19,21H2,(H2,32,33,34).
What are the key properties of 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 543.63 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1-phenylcyclohexyl)butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).