2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid

C22H27FN2O5S — CID 22646688

IUPAC2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N1CCC(Oc2ccc(-c3ccc(F)cc3)cn2)CC1)C(=O)O
InChIInChI=1S/C22H27FN2O5S/c1-15(2)20(22(26)27)14-31(28,29)25-11-9-19(10-12-25)30-21-8-5-17(13-24-21)16-3-6-18(23)7-4-16/h3-8,13,15,19-20H,9-12,14H2,1-2H3,(H,26,27)
InChIKeyYZUZGCYZPRXLOK-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.42
Rot. Bonds8

About 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid

2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid (PubChem CID 22646688) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
PubChem CID22646688
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)N1CCC(Oc2ccc(-c3ccc(F)cc3)cn2)CC1)C(=O)O
InChIInChI=1S/C22H27FN2O5S/c1-15(2)20(22(26)27)14-31(28,29)25-11-9-19(10-12-25)30-21-8-5-17(13-24-21)16-3-6-18(23)7-4-16/h3-8,13,15,19-20H,9-12,14H2,1-2H3,(H,26,27)
InChIKeyYZUZGCYZPRXLOK-UHFFFAOYSA-N
XLogP3.42
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid (CID 22646688) is 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid is CC(C)C(CS(=O)(=O)N1CCC(Oc2ccc(-c3ccc(F)cc3)cn2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
The InChIKey is YZUZGCYZPRXLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15(2)20(22(26)27)14-31(28,29)25-11-9-19(10-12-25)30-21-8-5-17(13-24-21)16-3-6-18(23)7-4-16/h3-8,13,15,19-20H,9-12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid?
2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid has a molecular weight of 450.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylmethyl]-3-methylbutanoic acid is sourced from PubChem (CID 22646688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).