3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

C26H34F4NO3PS — CID 90218465

IUPAC3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)CCCC2)cc1F
InChIInChI=1S/C26H34F4NO3PS/c27-23-18-24(22(26(28,29)30)17-20(23)19-31-14-8-15-35(32,33)34)36-16-7-6-13-25(11-4-5-12-25)21-9-2-1-3-10-21/h1-3,9-10,17-18,31H,4-8,11-16,19H2,(H2,32,33,34)
InChIKeyYUBDDRUMTKHMHV-UHFFFAOYSA-N
MW547.60 g/mol
LogP7.28
Rot. Bonds13

About 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid

3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218465) has the molecular formula C26H34F4NO3PS and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218465
Molecular FormulaC26H34F4NO3PS
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)CCCC2)cc1F
InChIInChI=1S/C26H34F4NO3PS/c27-23-18-24(22(26(28,29)30)17-20(23)19-31-14-8-15-35(32,33)34)36-16-7-6-13-25(11-4-5-12-25)21-9-2-1-3-10-21/h1-3,9-10,17-18,31H,4-8,11-16,19H2,(H2,32,33,34)
InChIKeyYUBDDRUMTKHMHV-UHFFFAOYSA-N
XLogP7.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 57.28
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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Related Compounds

3-[[4-[4-(3,5-Difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71711503
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 77847817
3-[[4-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218089
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[2-Fluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218161
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185
3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[2-Fluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218188
3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
3-[[3-Fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218228
3-[[2,5-Difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218380
3-[[4-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218393

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid (CID 90218465) is 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(C(F)(F)F)c(SCCCCC2(c3ccccc3)CCCC2)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is YUBDDRUMTKHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4NO3PS/c27-23-18-24(22(26(28,29)30)17-20(23)19-31-14-8-15-35(32,33)34)36-16-7-6-13-25(11-4-5-12-25)21-9-2-1-3-10-21/h1-3,9-10,17-18,31H,4-8,11-16,19H2,(H2,32,33,34).
What are the key properties of 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid?
3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 547.60 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]-5-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).