2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

C16H17ClF3NO4S — CID 6736535

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17ClF3NO4S/c17-12-2-1-10(7-11(12)16(18,19)20)15(25)3-5-21(6-4-15)13(22)8-26-9-14(23)24/h1-2,7,25H,3-6,8-9H2,(H,23,24)
InChIKeyGRQXLGDWCUHMFZ-UHFFFAOYSA-N
MW411.83 g/mol
LogP2.99
Rot. Bonds5

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 6736535) has the molecular formula C16H17ClF3NO4S and a molecular weight of 411.83 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID6736535
Molecular FormulaC16H17ClF3NO4S
Molecular Weight411.83 g/mol
Exact Mass411.05
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17ClF3NO4S/c17-12-2-1-10(7-11(12)16(18,19)20)15(25)3-5-21(6-4-15)13(22)8-26-9-14(23)24/h1-2,7,25H,3-6,8-9H2,(H,23,24)
InChIKeyGRQXLGDWCUHMFZ-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 6736535) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GRQXLGDWCUHMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO4S/c17-12-2-1-10(7-11(12)16(18,19)20)15(25)3-5-21(6-4-15)13(22)8-26-9-14(23)24/h1-2,7,25H,3-6,8-9H2,(H,23,24).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 411.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 6736535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).