4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

C21H18F3N3O3 — CID 76687146

IUPAC4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2cc3ncccc3c(OCC3CNC(=O)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c1-29-18-5-4-13(8-15(18)21(22,23)24)16-9-17-14(3-2-6-25-17)20(27-16)30-11-12-7-19(28)26-10-12/h2-6,8-9,12H,7,10-11H2,1H3,(H,26,28)
InChIKeyOFOBHFGHFTXRSZ-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.84
Rot. Bonds5

About 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 76687146) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID76687146
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2cc3ncccc3c(OCC3CNC(=O)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c1-29-18-5-4-13(8-15(18)21(22,23)24)16-9-17-14(3-2-6-25-17)20(27-16)30-11-12-7-19(28)26-10-12/h2-6,8-9,12H,7,10-11H2,1H3,(H,26,28)
InChIKeyOFOBHFGHFTXRSZ-UHFFFAOYSA-N
XLogP3.84
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (CID 76687146) is 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is COc1ccc(-c2cc3ncccc3c(OCC3CNC(=O)C3)n2)cc1C(F)(F)F.
What is the InChIKey of 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is OFOBHFGHFTXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-29-18-5-4-13(8-15(18)21(22,23)24)16-9-17-14(3-2-6-25-17)20(27-16)30-11-12-7-19(28)26-10-12/h2-6,8-9,12H,7,10-11H2,1H3,(H,26,28).
What are the key properties of 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 417.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 76687146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).