ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate

C19H16F3N3O6 — CID 18290874

IUPACethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N3O6/c1-3-31-18(28)12-6-11(7-14(8-12)25(29)30)17(27)24-16-5-4-13(23-10(2)26)9-15(16)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZYCVNWFLAYLFIB-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.00
Rot. Bonds6

About ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 18290874) has the molecular formula C19H16F3N3O6 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID18290874
Molecular FormulaC19H16F3N3O6
Molecular Weight439.35 g/mol
Exact Mass439.10
IUPAC Nameethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N3O6/c1-3-31-18(28)12-6-11(7-14(8-12)25(29)30)17(27)24-16-5-4-13(23-10(2)26)9-15(16)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZYCVNWFLAYLFIB-UHFFFAOYSA-N
XLogP4.00
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate (CID 18290874) is ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2C(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is ZYCVNWFLAYLFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O6/c1-3-31-18(28)12-6-11(7-14(8-12)25(29)30)17(27)24-16-5-4-13(23-10(2)26)9-15(16)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 439.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18290874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).