4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid

C23H26FNO4S — CID 142991860

IUPAC4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C23H26FNO4S/c1-30-19-6-3-5-18(13-19)29-22-20(12-17(24)14-25-22)21(26)7-2-4-15-8-10-16(11-9-15)23(27)28/h3,5-6,12-16H,2,4,7-11H2,1H3,(H,27,28)
InChIKeyLKSLAPSBTNOPML-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.98
Rot. Bonds9

About 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid

4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid (PubChem CID 142991860) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid
PubChem CID142991860
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C23H26FNO4S/c1-30-19-6-3-5-18(13-19)29-22-20(12-17(24)14-25-22)21(26)7-2-4-15-8-10-16(11-9-15)23(27)28/h3,5-6,12-16H,2,4,7-11H2,1H3,(H,27,28)
InChIKeyLKSLAPSBTNOPML-UHFFFAOYSA-N
XLogP5.98
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid (CID 142991860) is 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid is CSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid?
The InChIKey is LKSLAPSBTNOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-30-19-6-3-5-18(13-19)29-22-20(12-17(24)14-25-22)21(26)7-2-4-15-8-10-16(11-9-15)23(27)28/h3,5-6,12-16H,2,4,7-11H2,1H3,(H,27,28).
What are the key properties of 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid?
4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142991860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).