methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate

C14H14F3NO4 — CID 59164507

IUPACmethyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
SMILESCCC(=O)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-4-12(20)8-5-9(13(21)22-3)11(18-7(2)19)6-10(8)14(15,16)17/h5-6H,4H2,1-3H3,(H,18,19)
InChIKeyDKOASECIXYRITH-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate

methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate (PubChem CID 59164507) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
PubChem CID59164507
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
SMILESCCC(=O)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-4-12(20)8-5-9(13(21)22-3)11(18-7(2)19)6-10(8)14(15,16)17/h5-6H,4H2,1-3H3,(H,18,19)
InChIKeyDKOASECIXYRITH-UHFFFAOYSA-N
XLogP3.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
CID 69119857
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
CID 164542000
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
CID 143307128
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate (CID 59164507) is methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate is CCC(=O)c1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate?
The InChIKey is DKOASECIXYRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-4-12(20)8-5-9(13(21)22-3)11(18-7(2)19)6-10(8)14(15,16)17/h5-6H,4H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate?
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate has a molecular weight of 317.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 59164507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).