5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid

C21H23F2NO2S — CID 121446957

IUPAC5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid
SMILESO=C(O)CCCC(F)(F)c1ccc(-c2cccnc2SC2CCCC2)cc1
InChIInChI=1S/C21H23F2NO2S/c22-21(23,13-3-8-19(25)26)16-11-9-15(10-12-16)18-7-4-14-24-20(18)27-17-5-1-2-6-17/h4,7,9-12,14,17H,1-3,5-6,8,13H2,(H,25,26)
InChIKeyRQHORNGUTAIDHQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP6.13
Rot. Bonds8

About 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid

5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid (PubChem CID 121446957) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid.

Molecular Properties

Compound Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid
PubChem CID121446957
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid
SMILESO=C(O)CCCC(F)(F)c1ccc(-c2cccnc2SC2CCCC2)cc1
InChIInChI=1S/C21H23F2NO2S/c22-21(23,13-3-8-19(25)26)16-11-9-15(10-12-16)18-7-4-14-24-20(18)27-17-5-1-2-6-17/h4,7,9-12,14,17H,1-3,5-6,8,13H2,(H,25,26)
InChIKeyRQHORNGUTAIDHQ-UHFFFAOYSA-N
XLogP6.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid?
The IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid (CID 121446957) is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid.
What is the SMILES notation for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid?
The canonical SMILES for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid is O=C(O)CCCC(F)(F)c1ccc(-c2cccnc2SC2CCCC2)cc1.
What is the InChIKey of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid?
The InChIKey is RQHORNGUTAIDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c22-21(23,13-3-8-19(25)26)16-11-9-15(10-12-16)18-7-4-14-24-20(18)27-17-5-1-2-6-17/h4,7,9-12,14,17H,1-3,5-6,8,13H2,(H,25,26).
What are the key properties of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid?
5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid has a molecular weight of 391.48 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)phenyl]-5,5-difluoropentanoic acid is sourced from PubChem (CID 121446957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).