ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate

C14H15F3N3O3+ — CID 7044708

IUPACethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H14F3N3O3/c1-3-23-12(22)20-13(14(15,16)17)11(21)18-10(19-13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,20,22)(H,18,19,21)/p+1/t13-/m0/s1
InChIKeyZWJHZABEVGCCQZ-ZDUSSCGKSA-O
MW330.29 g/mol
LogP-0.04
Rot. Bonds3

About ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate

ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate (PubChem CID 7044708) has the molecular formula C14H15F3N3O3+ and a molecular weight of 330.29 g/mol. Its IUPAC name is ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate
PubChem CID7044708
Molecular FormulaC14H15F3N3O3+
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Nameethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H14F3N3O3/c1-3-23-12(22)20-13(14(15,16)17)11(21)18-10(19-13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,20,22)(H,18,19,21)/p+1/t13-/m0/s1
InChIKeyZWJHZABEVGCCQZ-ZDUSSCGKSA-O
XLogP-0.04
TPSA81.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate?
The IUPAC name of ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate (CID 7044708) is ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate?
The canonical SMILES for ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate is CCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccc(C)cc2)NC1=O.
What is the InChIKey of ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate?
The InChIKey is ZWJHZABEVGCCQZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H14F3N3O3/c1-3-23-12(22)20-13(14(15,16)17)11(21)18-10(19-13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,20,22)(H,18,19,21)/p+1/t13-/m0/s1.
What are the key properties of ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate?
ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate has a molecular weight of 330.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R)-2-(4-methylphenyl)-5-oxo-4-(trifluoromethyl)-1H-imidazol-3-ium-4-yl]carbamate is sourced from PubChem (CID 7044708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).