[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate

C16H16F3N3O3 — CID 59581649

IUPAC[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate
SMILESCCn1cc(NC(=O)c2cccc(C)c2OC(C)=O)nc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-4-22-8-12(21-15(22)16(17,18)19)20-14(24)11-7-5-6-9(2)13(11)25-10(3)23/h5-8H,4H2,1-3H3,(H,20,24)
InChIKeyXITSEOBRSLJNAS-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.41
Rot. Bonds4

About [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate

[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate (PubChem CID 59581649) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate
PubChem CID59581649
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate
SMILESCCn1cc(NC(=O)c2cccc(C)c2OC(C)=O)nc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-4-22-8-12(21-15(22)16(17,18)19)20-14(24)11-7-5-6-9(2)13(11)25-10(3)23/h5-8H,4H2,1-3H3,(H,20,24)
InChIKeyXITSEOBRSLJNAS-UHFFFAOYSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate?
The IUPAC name of [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate (CID 59581649) is [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate.
What is the SMILES notation for [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate?
The canonical SMILES for [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate is CCn1cc(NC(=O)c2cccc(C)c2OC(C)=O)nc1C(F)(F)F.
What is the InChIKey of [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate?
The InChIKey is XITSEOBRSLJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-22-8-12(21-15(22)16(17,18)19)20-14(24)11-7-5-6-9(2)13(11)25-10(3)23/h5-8H,4H2,1-3H3,(H,20,24).
What are the key properties of [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate?
[2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate has a molecular weight of 355.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-ethyl-2-(trifluoromethyl)imidazol-4-yl]carbamoyl]-6-methylphenyl] acetate is sourced from PubChem (CID 59581649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).