4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid

C23H16BrCl2F3N2O3 — CID 123750710

IUPAC4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2c2cccc(Br)n2)ccc1C(=O)O
InChIInChI=1S/C23H16BrCl2F3N2O3/c1-12-7-13(5-6-17(12)21(32)33)18-11-22(23(27,28)29,14-8-15(25)10-16(26)9-14)34-31(18)20-4-2-3-19(24)30-20/h2-10,18H,11H2,1H3,(H,32,33)
InChIKeyXZNYZUQWAFLHAL-UHFFFAOYSA-N
MW576.20 g/mol
LogP7.50
Rot. Bonds4

About 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid

4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid (PubChem CID 123750710) has the molecular formula C23H16BrCl2F3N2O3 and a molecular weight of 576.20 g/mol. Its IUPAC name is 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
PubChem CID123750710
Molecular FormulaC23H16BrCl2F3N2O3
Molecular Weight576.20 g/mol
Exact Mass573.97
IUPAC Name4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2c2cccc(Br)n2)ccc1C(=O)O
InChIInChI=1S/C23H16BrCl2F3N2O3/c1-12-7-13(5-6-17(12)21(32)33)18-11-22(23(27,28)29,14-8-15(25)10-16(26)9-14)34-31(18)20-4-2-3-19(24)30-20/h2-10,18H,11H2,1H3,(H,32,33)
InChIKeyXZNYZUQWAFLHAL-UHFFFAOYSA-N
XLogP7.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic 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 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid (CID 123750710) is 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid is Cc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2c2cccc(Br)n2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
The InChIKey is XZNYZUQWAFLHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2F3N2O3/c1-12-7-13(5-6-17(12)21(32)33)18-11-22(23(27,28)29,14-8-15(25)10-16(26)9-14)34-31(18)20-4-2-3-19(24)30-20/h2-10,18H,11H2,1H3,(H,32,33).
What are the key properties of 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid?
4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid has a molecular weight of 576.20 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-2-pyridinyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 123750710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).