3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

C25H23F3N2O3 — CID 126618757

IUPAC3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESO=C(O)CCN1CCc2nc(-c3ccc(OCc4ccccc4)cc3C(F)(F)F)ccc2C1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)21-14-19(33-16-17-4-2-1-3-5-17)7-8-20(21)23-9-6-18-15-30(13-11-24(31)32)12-10-22(18)29-23/h1-9,14H,10-13,15-16H2,(H,31,32)
InChIKeyVOJLULUNSMAGJW-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.18
Rot. Bonds7

About 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (PubChem CID 126618757) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
PubChem CID126618757
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESO=C(O)CCN1CCc2nc(-c3ccc(OCc4ccccc4)cc3C(F)(F)F)ccc2C1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)21-14-19(33-16-17-4-2-1-3-5-17)7-8-20(21)23-9-6-18-15-30(13-11-24(31)32)12-10-22(18)29-23/h1-9,14H,10-13,15-16H2,(H,31,32)
InChIKeyVOJLULUNSMAGJW-UHFFFAOYSA-N
XLogP5.18
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (CID 126618757) is 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is O=C(O)CCN1CCc2nc(-c3ccc(OCc4ccccc4)cc3C(F)(F)F)ccc2C1.
What is the InChIKey of 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The InChIKey is VOJLULUNSMAGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)21-14-19(33-16-17-4-2-1-3-5-17)7-8-20(21)23-9-6-18-15-30(13-11-24(31)32)12-10-22(18)29-23/h1-9,14H,10-13,15-16H2,(H,31,32).
What are the key properties of 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid has a molecular weight of 456.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is sourced from PubChem (CID 126618757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).