4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid

C20H16F3N3O4 — CID 59349639

IUPAC4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
SMILESCCOc1nccc2c1C(c1ccc(C#N)cc1OC(F)(F)F)C(C(=O)O)=C(C)N2
InChIInChI=1S/C20H16F3N3O4/c1-3-29-18-17-13(6-7-25-18)26-10(2)15(19(27)28)16(17)12-5-4-11(9-24)8-14(12)30-20(21,22)23/h4-8,16,26H,3H2,1-2H3,(H,27,28)
InChIKeySTMLULIFXKGFFX-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.17
Rot. Bonds5

About 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid

4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid (PubChem CID 59349639) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
PubChem CID59349639
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
SMILESCCOc1nccc2c1C(c1ccc(C#N)cc1OC(F)(F)F)C(C(=O)O)=C(C)N2
InChIInChI=1S/C20H16F3N3O4/c1-3-29-18-17-13(6-7-25-18)26-10(2)15(19(27)28)16(17)12-5-4-11(9-24)8-14(12)30-20(21,22)23/h4-8,16,26H,3H2,1-2H3,(H,27,28)
InChIKeySTMLULIFXKGFFX-UHFFFAOYSA-N
XLogP4.17
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid (CID 59349639) is 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid is CCOc1nccc2c1C(c1ccc(C#N)cc1OC(F)(F)F)C(C(=O)O)=C(C)N2.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is STMLULIFXKGFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-3-29-18-17-13(6-7-25-18)26-10(2)15(19(27)28)16(17)12-5-4-11(9-24)8-14(12)30-20(21,22)23/h4-8,16,26H,3H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?
4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 419.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-(trifluoromethoxy)phenyl]-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 59349639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).