4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one

C21H18F3N3O3 — CID 144516347

IUPAC4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESO=C1CC(COc2cc(-c3ccc(OCC(F)(F)F)nc3)cc3ncccc23)CN1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)12-30-20-4-3-14(10-27-20)15-7-17-16(2-1-5-25-17)18(8-15)29-11-13-6-19(28)26-9-13/h1-5,7-8,10,13H,6,9,11-12H2,(H,26,28)
InChIKeyRCEDFLVVRXQRPG-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.75
Rot. Bonds6

About 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one

4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 144516347) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID144516347
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESO=C1CC(COc2cc(-c3ccc(OCC(F)(F)F)nc3)cc3ncccc23)CN1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)12-30-20-4-3-14(10-27-20)15-7-17-16(2-1-5-25-17)18(8-15)29-11-13-6-19(28)26-9-13/h1-5,7-8,10,13H,6,9,11-12H2,(H,26,28)
InChIKeyRCEDFLVVRXQRPG-UHFFFAOYSA-N
XLogP3.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one (CID 144516347) is 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one is O=C1CC(COc2cc(-c3ccc(OCC(F)(F)F)nc3)cc3ncccc23)CN1.
What is the InChIKey of 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is RCEDFLVVRXQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)12-30-20-4-3-14(10-27-20)15-7-17-16(2-1-5-25-17)18(8-15)29-11-13-6-19(28)26-9-13/h1-5,7-8,10,13H,6,9,11-12H2,(H,26,28).
What are the key properties of 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one?
4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 417.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 144516347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).