3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C26H16Cl3F3N2O3 — CID 23647534

IUPAC3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3cc(C(F)(F)F)ccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H16Cl3F3N2O3/c27-17-7-6-15(26(30,31)32)12-16(17)21-9-5-14-10-13(4-8-20(14)33-21)11-22(25(36)37)34-24(35)23-18(28)2-1-3-19(23)29/h1-10,12,22H,11H2,(H,34,35)(H,36,37)
InChIKeyPHYOEBQTFVMISA-UHFFFAOYSA-N
MW567.78 g/mol
LogP7.31
Rot. Bonds6

About 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 23647534) has the molecular formula C26H16Cl3F3N2O3 and a molecular weight of 567.78 g/mol. Its IUPAC name is 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID23647534
Molecular FormulaC26H16Cl3F3N2O3
Molecular Weight567.78 g/mol
Exact Mass566.02
IUPAC Name3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3cc(C(F)(F)F)ccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H16Cl3F3N2O3/c27-17-7-6-15(26(30,31)32)12-16(17)21-9-5-14-10-13(4-8-20(14)33-21)11-22(25(36)37)34-24(35)23-18(28)2-1-3-19(23)29/h1-10,12,22H,11H2,(H,34,35)(H,36,37)
InChIKeyPHYOEBQTFVMISA-UHFFFAOYSA-N
XLogP7.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]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-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 23647534) is 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc2nc(-c3cc(C(F)(F)F)ccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is PHYOEBQTFVMISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3F3N2O3/c27-17-7-6-15(26(30,31)32)12-16(17)21-9-5-14-10-13(4-8-20(14)33-21)11-22(25(36)37)34-24(35)23-18(28)2-1-3-19(23)29/h1-10,12,22H,11H2,(H,34,35)(H,36,37).
What are the key properties of 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 567.78 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 23647534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).