[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C21H19F3N2O4 — CID 3358631

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H19F3N2O4/c1-11-8-17(18(27)10-29-20(28)19-12(2)25-30-14(19)4)13(3)26(11)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3
InChIKeyUEIUQBNDBIXCKR-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.76
Rot. Bonds5

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3358631) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3358631
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H19F3N2O4/c1-11-8-17(18(27)10-29-20(28)19-12(2)25-30-14(19)4)13(3)26(11)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3
InChIKeyUEIUQBNDBIXCKR-UHFFFAOYSA-N
XLogP4.76
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3358631) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is UEIUQBNDBIXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-11-8-17(18(27)10-29-20(28)19-12(2)25-30-14(19)4)13(3)26(11)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3358631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).