3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H28F4N2O2 — CID 122499699

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H28F4N2O2/c25-21-12-10-18(24(26,27)28)15-20(21)17(14-22(31)32)6-3-1-2-4-8-19-11-9-16-7-5-13-29-23(16)30-19/h9-12,15,17H,1-8,13-14H2,(H,29,30)(H,31,32)
InChIKeyIJUIEQQTBTWZAD-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.35
Rot. Bonds10

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 122499699) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID122499699
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H28F4N2O2/c25-21-12-10-18(24(26,27)28)15-20(21)17(14-22(31)32)6-3-1-2-4-8-19-11-9-16-7-5-13-29-23(16)30-19/h9-12,15,17H,1-8,13-14H2,(H,29,30)(H,31,32)
InChIKeyIJUIEQQTBTWZAD-UHFFFAOYSA-N
XLogP6.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 122499699) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is IJUIEQQTBTWZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c25-21-12-10-18(24(26,27)28)15-20(21)17(14-22(31)32)6-3-1-2-4-8-19-11-9-16-7-5-13-29-23(16)30-19/h9-12,15,17H,1-8,13-14H2,(H,29,30)(H,31,32).
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 452.49 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 122499699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).