3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid

C29H36F2NO3PS — CID 71711503

IUPAC3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C29H36F2NO3PS/c1-21-6-7-24(15-22(21)2)16-25(26-17-27(30)19-28(31)18-26)5-3-14-37-29-10-8-23(9-11-29)20-32-12-4-13-36(33,34)35/h6-11,15,17-19,25,32H,3-5,12-14,16,20H2,1-2H3,(H2,33,34,35)
InChIKeyRTLDMXLBQDYSBI-UHFFFAOYSA-N
MW547.65 g/mol
LogP7.14
Rot. Bonds14

About 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid (PubChem CID 71711503) has the molecular formula C29H36F2NO3PS and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
PubChem CID71711503
Molecular FormulaC29H36F2NO3PS
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC Name3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C29H36F2NO3PS/c1-21-6-7-24(15-22(21)2)16-25(26-17-27(30)19-28(31)18-26)5-3-14-37-29-10-8-23(9-11-29)20-32-12-4-13-36(33,34)35/h6-11,15,17-19,25,32H,3-5,12-14,16,20H2,1-2H3,(H2,33,34,35)
InChIKeyRTLDMXLBQDYSBI-UHFFFAOYSA-N
XLogP7.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 57.14
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-Chlorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71664646
N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]ethanamine
CID 58378800
1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-2-methylphenyl]-N-methylmethanamine
CID 58378883
3-[[4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid
CID 67777243
3-[[4-[4-(3,4-Dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid
CID 67777247
3-[[4-[2-(3,4-Dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 67962049
3-[[4-[3-(3,5-Difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-3-thiophen-2-ylphenyl]methylamino]propylphosphonic acid
CID 73890925
3-[[4-[3-(3,5-Difluorophenyl)-4-(3,4-dimethylphenyl)buta-1,2-dienyl]-2-ethylphenyl]methylamino]propylphosphonic acid
CID 75201312
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propanoic acid
CID 77847816
3-[[4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 77847817
3-[[4-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218108
3-[[4-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propylphosphonic acid
CID 90218185

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid (CID 71711503) is 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(CCCSc2ccc(CNCCCP(=O)(O)O)cc2)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The InChIKey is RTLDMXLBQDYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2NO3PS/c1-21-6-7-24(15-22(21)2)16-25(26-17-27(30)19-28(31)18-26)5-3-14-37-29-10-8-23(9-11-29)20-32-12-4-13-36(33,34)35/h6-11,15,17-19,25,32H,3-5,12-14,16,20H2,1-2H3,(H2,33,34,35).
What are the key properties of 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid has a molecular weight of 547.65 g/mol, XLogP of 7.14, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71711503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).