[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C20H17F3N2O4 — CID 7506072

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C(F)(F)F)cc3)c2C)no1
InChIInChI=1S/C20H17F3N2O4/c1-11-8-16(13(3)25(11)18-9-12(2)29-24-18)17(26)10-28-19(27)14-4-6-15(7-5-14)20(21,22)23/h4-9H,10H2,1-3H3
InChIKeyVNPMBDGQWIHFCW-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.45
Rot. Bonds5

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7506072) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7506072
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C(F)(F)F)cc3)c2C)no1
InChIInChI=1S/C20H17F3N2O4/c1-11-8-16(13(3)25(11)18-9-12(2)29-24-18)17(26)10-28-19(27)14-4-6-15(7-5-14)20(21,22)23/h4-9H,10H2,1-3H3
InChIKeyVNPMBDGQWIHFCW-UHFFFAOYSA-N
XLogP4.45
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7506072) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C(F)(F)F)cc3)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is VNPMBDGQWIHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11-8-16(13(3)25(11)18-9-12(2)29-24-18)17(26)10-28-19(27)14-4-6-15(7-5-14)20(21,22)23/h4-9H,10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 406.36 g/mol, XLogP of 4.45, 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-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7506072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).