methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate

C10H10F3N3O3 — CID 146141858

IUPACmethyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C10H10F3N3O3/c1-19-6(17)3-2-4-14-9(18)7-8(10(11,12)13)16-5-15-7/h2-3,5H,4H2,1H3,(H,14,18)(H,15,16)/b3-2+
InChIKeyWNIKEZNGWSHHTG-NSCUHMNNSA-N
MW277.20 g/mol
LogP0.89
Rot. Bonds4

About methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate

methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate (PubChem CID 146141858) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate
PubChem CID146141858
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Namemethyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C10H10F3N3O3/c1-19-6(17)3-2-4-14-9(18)7-8(10(11,12)13)16-5-15-7/h2-3,5H,4H2,1H3,(H,14,18)(H,15,16)/b3-2+
InChIKeyWNIKEZNGWSHHTG-NSCUHMNNSA-N
XLogP0.89
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate (CID 146141858) is methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1nc[nH]c1C(F)(F)F.
What is the InChIKey of methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate?
The InChIKey is WNIKEZNGWSHHTG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-19-6(17)3-2-4-14-9(18)7-8(10(11,12)13)16-5-15-7/h2-3,5H,4H2,1H3,(H,14,18)(H,15,16)/b3-2+.
What are the key properties of methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate has a molecular weight of 277.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146141858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).