5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C18H9F9N2O4 — CID 141185098

IUPAC5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)coc2=O)cc1C(F)(F)F
InChIInChI=1S/C18H9F9N2O4/c19-16(20,21)8-1-7(2-9(3-8)17(22,23)24)12-6-33-15(32)29(12)5-10-4-11(18(25,26)27)13(28-10)14(30)31/h1-4,6,28H,5H2,(H,30,31)
InChIKeyJEZBKJIXKGVDBQ-UHFFFAOYSA-N
MW488.26 g/mol
LogP5.24
Rot. Bonds4

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

5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 141185098) has the molecular formula C18H9F9N2O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID141185098
Molecular FormulaC18H9F9N2O4
Molecular Weight488.26 g/mol
Exact Mass488.04
IUPAC Name5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)coc2=O)cc1C(F)(F)F
InChIInChI=1S/C18H9F9N2O4/c19-16(20,21)8-1-7(2-9(3-8)17(22,23)24)12-6-33-15(32)29(12)5-10-4-11(18(25,26)27)13(28-10)14(30)31/h1-4,6,28H,5H2,(H,30,31)
InChIKeyJEZBKJIXKGVDBQ-UHFFFAOYSA-N
XLogP5.24
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 141185098) is 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]c(Cn2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)coc2=O)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JEZBKJIXKGVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F9N2O4/c19-16(20,21)8-1-7(2-9(3-8)17(22,23)24)12-6-33-15(32)29(12)5-10-4-11(18(25,26)27)13(28-10)14(30)31/h1-4,6,28H,5H2,(H,30,31).
What are the key properties of 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 488.26 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1,3-oxazol-3-yl]methyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).