5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

C21H14F6N2O3 — CID 58319039

IUPAC5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C(=O)O)c4cccn34)=NO2)c1
InChIInChI=1S/C21H14F6N2O3/c1-11-7-12(9-13(8-11)20(22,23)24)19(21(25,26)27)10-15(28-32-19)17-5-4-14(18(30)31)16-3-2-6-29(16)17/h2-9H,10H2,1H3,(H,30,31)
InChIKeyDCVYWUIRXFENMB-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.55
Rot. Bonds3

About 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (PubChem CID 58319039) has the molecular formula C21H14F6N2O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.

Molecular Properties

Compound Name5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
PubChem CID58319039
Molecular FormulaC21H14F6N2O3
Molecular Weight456.34 g/mol
Exact Mass456.09
IUPAC Name5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C(=O)O)c4cccn34)=NO2)c1
InChIInChI=1S/C21H14F6N2O3/c1-11-7-12(9-13(8-11)20(22,23)24)19(21(25,26)27)10-15(28-32-19)17-5-4-14(18(30)31)16-3-2-6-29(16)17/h2-9H,10H2,1H3,(H,30,31)
InChIKeyDCVYWUIRXFENMB-UHFFFAOYSA-N
XLogP5.55
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The IUPAC name of 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (CID 58319039) is 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.
What is the SMILES notation for 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The canonical SMILES for 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is Cc1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC(c3ccc(C(=O)O)c4cccn34)=NO2)c1.
What is the InChIKey of 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
The InChIKey is DCVYWUIRXFENMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O3/c1-11-7-12(9-13(8-11)20(22,23)24)19(21(25,26)27)10-15(28-32-19)17-5-4-14(18(30)31)16-3-2-6-29(16)17/h2-9H,10H2,1H3,(H,30,31).
What are the key properties of 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?
5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid has a molecular weight of 456.34 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is sourced from PubChem (CID 58319039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).