4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

C24H17F4N3O3 — CID 145013892

IUPAC4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nccc2ccnc(Oc3ccc(F)cc3C(F)(F)F)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17F4N3O3/c1-13(14-2-4-16(5-3-14)23(32)33)31-21-20-15(8-10-29-21)9-11-30-22(20)34-19-7-6-17(25)12-18(19)24(26,27)28/h2-13H,1H3,(H,29,31)(H,32,33)
InChIKeyXJKKRFCFCDNLAO-UHFFFAOYSA-N
MW471.41 g/mol
LogP6.45
Rot. Bonds6

About 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (PubChem CID 145013892) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
PubChem CID145013892
Molecular FormulaC24H17F4N3O3
Molecular Weight471.41 g/mol
Exact Mass471.12
IUPAC Name4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nccc2ccnc(Oc3ccc(F)cc3C(F)(F)F)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17F4N3O3/c1-13(14-2-4-16(5-3-14)23(32)33)31-21-20-15(8-10-29-21)9-11-30-22(20)34-19-7-6-17(25)12-18(19)24(26,27)28/h2-13H,1H3,(H,29,31)(H,32,33)
InChIKeyXJKKRFCFCDNLAO-UHFFFAOYSA-N
XLogP6.45
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (CID 145013892) is 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is CC(Nc1nccc2ccnc(Oc3ccc(F)cc3C(F)(F)F)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The InChIKey is XJKKRFCFCDNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c1-13(14-2-4-16(5-3-14)23(32)33)31-21-20-15(8-10-29-21)9-11-30-22(20)34-19-7-6-17(25)12-18(19)24(26,27)28/h2-13H,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 471.41 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 145013892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).