5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C21H27F3N2O3 — CID 45231569

IUPAC5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCCC1(CCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CCC(=O)N1
InChIInChI=1S/C21H27F3N2O3/c1-2-19(8-6-17(27)25-19)9-7-18(28)26-12-10-20(29,11-13-26)15-4-3-5-16(14-15)21(22,23)24/h3-5,14,29H,2,6-13H2,1H3,(H,25,27)
InChIKeyXWZDMPJYXMUMLY-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.35
Rot. Bonds5

About 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 45231569) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID45231569
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCCC1(CCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CCC(=O)N1
InChIInChI=1S/C21H27F3N2O3/c1-2-19(8-6-17(27)25-19)9-7-18(28)26-12-10-20(29,11-13-26)15-4-3-5-16(14-15)21(22,23)24/h3-5,14,29H,2,6-13H2,1H3,(H,25,27)
InChIKeyXWZDMPJYXMUMLY-UHFFFAOYSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 45231569) is 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is CCC1(CCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CCC(=O)N1.
What is the InChIKey of 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is XWZDMPJYXMUMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-2-19(8-6-17(27)25-19)9-7-18(28)26-12-10-20(29,11-13-26)15-4-3-5-16(14-15)21(22,23)24/h3-5,14,29H,2,6-13H2,1H3,(H,25,27).
What are the key properties of 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 412.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 45231569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).