5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid

C21H15Cl2F3N2O3 — CID 58319046

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid
SMILESCc1cc(C)n2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc(C(=O)O)c12
InChIInChI=1S/C21H15Cl2F3N2O3/c1-10-5-11(2)28-17(4-3-15(18(10)28)19(29)30)16-9-20(31-27-16,21(24,25)26)12-6-13(22)8-14(23)7-12/h3-8H,9H2,1-2H3,(H,29,30)
InChIKeyWKCQMAHVADAGHI-UHFFFAOYSA-N
MW471.26 g/mol
LogP6.14
Rot. Bonds3

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid (PubChem CID 58319046) has the molecular formula C21H15Cl2F3N2O3 and a molecular weight of 471.26 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid
PubChem CID58319046
Molecular FormulaC21H15Cl2F3N2O3
Molecular Weight471.26 g/mol
Exact Mass470.04
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid
SMILESCc1cc(C)n2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc(C(=O)O)c12
InChIInChI=1S/C21H15Cl2F3N2O3/c1-10-5-11(2)28-17(4-3-15(18(10)28)19(29)30)16-9-20(31-27-16,21(24,25)26)12-6-13(22)8-14(23)7-12/h3-8H,9H2,1-2H3,(H,29,30)
InChIKeyWKCQMAHVADAGHI-UHFFFAOYSA-N
XLogP6.14
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid (CID 58319046) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid is Cc1cc(C)n2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc(C(=O)O)c12.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid?
The InChIKey is WKCQMAHVADAGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O3/c1-10-5-11(2)28-17(4-3-15(18(10)28)19(29)30)16-9-20(31-27-16,21(24,25)26)12-6-13(22)8-14(23)7-12/h3-8H,9H2,1-2H3,(H,29,30).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid has a molecular weight of 471.26 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid is sourced from PubChem (CID 58319046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).