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

C22H17Cl2F3N2O3 — CID 58319066

IUPACmethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2c(C)cc(C)c12
InChIInChI=1S/C22H17Cl2F3N2O3/c1-11-6-12(2)29-18(5-4-16(19(11)29)20(30)31-3)17-10-21(32-28-17,22(25,26)27)13-7-14(23)9-15(24)8-13/h4-9H,10H2,1-3H3
InChIKeyOAUICBLVXDFHAM-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.23
Rot. Bonds3

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

methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate (PubChem CID 58319066) has the molecular formula C22H17Cl2F3N2O3 and a molecular weight of 485.29 g/mol. Its IUPAC name is methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate
PubChem CID58319066
Molecular FormulaC22H17Cl2F3N2O3
Molecular Weight485.29 g/mol
Exact Mass484.06
IUPAC Namemethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2c(C)cc(C)c12
InChIInChI=1S/C22H17Cl2F3N2O3/c1-11-6-12(2)29-18(5-4-16(19(11)29)20(30)31-3)17-10-21(32-28-17,22(25,26)27)13-7-14(23)9-15(24)8-13/h4-9H,10H2,1-3H3
InChIKeyOAUICBLVXDFHAM-UHFFFAOYSA-N
XLogP6.23
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate?
The IUPAC name of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate (CID 58319066) is methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate.
What is the SMILES notation for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate?
The canonical SMILES for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2c(C)cc(C)c12.
What is the InChIKey of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate?
The InChIKey is OAUICBLVXDFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O3/c1-11-6-12(2)29-18(5-4-16(19(11)29)20(30)31-3)17-10-21(32-28-17,22(25,26)27)13-7-14(23)9-15(24)8-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate?
methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate has a molecular weight of 485.29 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dimethylindolizine-8-carboxylate is sourced from PubChem (CID 58319066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).