ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate

C13H12F3N3O3 — CID 2978721

IUPACethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O
InChIInChI=1S/C13H12F3N3O3/c1-2-22-11(21)19-12(13(14,15)16)10(20)17-9(18-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyUTBXQXDHJQPHJP-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.57
Rot. Bonds3

About ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate

ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate (PubChem CID 2978721) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate
PubChem CID2978721
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Nameethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate
SMILESCCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O
InChIInChI=1S/C13H12F3N3O3/c1-2-22-11(21)19-12(13(14,15)16)10(20)17-9(18-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyUTBXQXDHJQPHJP-UHFFFAOYSA-N
XLogP1.57
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate (CID 2978721) is ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate is CCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O.
What is the InChIKey of ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate?
The InChIKey is UTBXQXDHJQPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-2-22-11(21)19-12(13(14,15)16)10(20)17-9(18-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,19,21)(H,17,18,20).
What are the key properties of ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate?
ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate has a molecular weight of 315.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]carbamate is sourced from PubChem (CID 2978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).