3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H26ClF3N2O3 — CID 122499720

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H26ClF3N2O3/c25-21-10-8-16(13-20(21)24(26,27)28)17(14-22(32)33)12-19(31)6-2-1-5-18-9-7-15-4-3-11-29-23(15)30-18/h7-10,13,17H,1-6,11-12,14H2,(H,29,30)(H,32,33)
InChIKeyLEMZSMSMWALRRE-UHFFFAOYSA-N
MW482.93 g/mol
LogP6.04
Rot. Bonds10

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 122499720) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID122499720
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H26ClF3N2O3/c25-21-10-8-16(13-20(21)24(26,27)28)17(14-22(32)33)12-19(31)6-2-1-5-18-9-7-15-4-3-11-29-23(15)30-18/h7-10,13,17H,1-6,11-12,14H2,(H,29,30)(H,32,33)
InChIKeyLEMZSMSMWALRRE-UHFFFAOYSA-N
XLogP6.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 122499720) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)CC(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is LEMZSMSMWALRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3/c25-21-10-8-16(13-20(21)24(26,27)28)17(14-22(32)33)12-19(31)6-2-1-5-18-9-7-15-4-3-11-29-23(15)30-18/h7-10,13,17H,1-6,11-12,14H2,(H,29,30)(H,32,33).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 482.93 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 122499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).