2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

C25H23F3O3S — CID 10139465

IUPAC2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESO=C(O)C(CC(O)CSc1ccccc1)CC(F)(F)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F3O3S/c26-21-12-8-18(9-13-21)17-6-10-20(11-7-17)25(27,28)15-19(24(30)31)14-22(29)16-32-23-4-2-1-3-5-23/h1-13,19,22,29H,14-16H2,(H,30,31)
InChIKeyAAEPZAWHHJRMOU-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.22
Rot. Bonds10

About 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (PubChem CID 10139465) has the molecular formula C25H23F3O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
PubChem CID10139465
Molecular FormulaC25H23F3O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESO=C(O)C(CC(O)CSc1ccccc1)CC(F)(F)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F3O3S/c26-21-12-8-18(9-13-21)17-6-10-20(11-7-17)25(27,28)15-19(24(30)31)14-22(29)16-32-23-4-2-1-3-5-23/h1-13,19,22,29H,14-16H2,(H,30,31)
InChIKeyAAEPZAWHHJRMOU-UHFFFAOYSA-N
XLogP6.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The IUPAC name of 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (CID 10139465) is 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The canonical SMILES for 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is O=C(O)C(CC(O)CSc1ccccc1)CC(F)(F)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The InChIKey is AAEPZAWHHJRMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3S/c26-21-12-8-18(9-13-21)17-6-10-20(11-7-17)25(27,28)15-19(24(30)31)14-22(29)16-32-23-4-2-1-3-5-23/h1-13,19,22,29H,14-16H2,(H,30,31).
What are the key properties of 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid has a molecular weight of 460.52 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 10139465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).