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

C24H28ClF3N2O2 — CID 122472809

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O2/c25-20-13-18(12-19(15-20)24(26,27)28)17(14-22(31)32)6-3-1-2-4-8-21-10-9-16-7-5-11-29-23(16)30-21/h9-10,12-13,15,17H,1-8,11,14H2,(H,29,30)(H,31,32)
InChIKeyLCFNLMPNEUINNK-UHFFFAOYSA-N
MW468.95 g/mol
LogP6.86
Rot. Bonds10

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

3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 122472809) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID122472809
Molecular FormulaC24H28ClF3N2O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O2/c25-20-13-18(12-19(15-20)24(26,27)28)17(14-22(31)32)6-3-1-2-4-8-21-10-9-16-7-5-11-29-23(16)30-21/h9-10,12-13,15,17H,1-8,11,14H2,(H,29,30)(H,31,32)
InChIKeyLCFNLMPNEUINNK-UHFFFAOYSA-N
XLogP6.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic 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-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 122472809) is 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 3-[3-chloro-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(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is LCFNLMPNEUINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O2/c25-20-13-18(12-19(15-20)24(26,27)28)17(14-22(31)32)6-3-1-2-4-8-21-10-9-16-7-5-11-29-23(16)30-21/h9-10,12-13,15,17H,1-8,11,14H2,(H,29,30)(H,31,32).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 468.95 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 122472809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).