3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid

C14H19F3N2O5S — CID 131962695

IUPAC3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(CC(F)(F)F)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C14H19F3N2O5S/c1-9(7-14(15,16)17)8-25(22,23)19-4-2-10(3-5-19)11-6-12(13(20)21)24-18-11/h6,9-10H,2-5,7-8H2,1H3,(H,20,21)
InChIKeyZRADIODNWOLLRW-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.47
Rot. Bonds6

About 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid

3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 131962695) has the molecular formula C14H19F3N2O5S and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID131962695
Molecular FormulaC14H19F3N2O5S
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC Name3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESCC(CC(F)(F)F)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1
InChIInChI=1S/C14H19F3N2O5S/c1-9(7-14(15,16)17)8-25(22,23)19-4-2-10(3-5-19)11-6-12(13(20)21)24-18-11/h6,9-10H,2-5,7-8H2,1H3,(H,20,21)
InChIKeyZRADIODNWOLLRW-UHFFFAOYSA-N
XLogP2.47
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid (CID 131962695) is 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid is CC(CC(F)(F)F)CS(=O)(=O)N1CCC(c2cc(C(=O)O)on2)CC1.
What is the InChIKey of 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZRADIODNWOLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O5S/c1-9(7-14(15,16)17)8-25(22,23)19-4-2-10(3-5-19)11-6-12(13(20)21)24-18-11/h6,9-10H,2-5,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-4-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 131962695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).