methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate

C16H18F3N3O5 — CID 87381917

IUPACmethyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)N/N=C(\C)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c1-5-27-15(25)22-21-8(2)10-6-11(14(24)26-4)13(20-9(3)23)7-12(10)16(17,18)19/h6-7H,5H2,1-4H3,(H,20,23)(H,22,25)/b21-8+
InChIKeyZINAHJKEPAXVAA-ODCIPOBUSA-N
MW389.33 g/mol
LogP2.92
Rot. Bonds5

About methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate

methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate (PubChem CID 87381917) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
PubChem CID87381917
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)N/N=C(\C)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c1-5-27-15(25)22-21-8(2)10-6-11(14(24)26-4)13(20-9(3)23)7-12(10)16(17,18)19/h6-7H,5H2,1-4H3,(H,20,23)(H,22,25)/b21-8+
InChIKeyZINAHJKEPAXVAA-ODCIPOBUSA-N
XLogP2.92
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate (CID 87381917) is methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate is CCOC(=O)N/N=C(\C)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate?
The InChIKey is ZINAHJKEPAXVAA-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-5-27-15(25)22-21-8(2)10-6-11(14(24)26-4)13(20-9(3)23)7-12(10)16(17,18)19/h6-7H,5H2,1-4H3,(H,20,23)(H,22,25)/b21-8+.
What are the key properties of methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate?
methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate has a molecular weight of 389.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 87381917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).