methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate

C19H17F3N2O4 — CID 113135306

IUPACmethyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C19H17F3N2O4/c1-11(25)24(15-7-6-14(20)17(21)18(15)22)9-8-16(26)23-13-5-3-4-12(10-13)19(27)28-2/h3-7,10H,8-9H2,1-2H3,(H,23,26)
InChIKeySXQNSRYEFKJQPU-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate

methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate (PubChem CID 113135306) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
PubChem CID113135306
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C19H17F3N2O4/c1-11(25)24(15-7-6-14(20)17(21)18(15)22)9-8-16(26)23-13-5-3-4-12(10-13)19(27)28-2/h3-7,10H,8-9H2,1-2H3,(H,23,26)
InChIKeySXQNSRYEFKJQPU-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylphenyl)propanamide
CID 113135257
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 113135320
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
3-(N-acetyl-2,4-dichloroanilino)-N-(3-acetylphenyl)propanamide
CID 113133926
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
3-(N-acetyl-3,4-difluoroanilino)-N-(3-acetylphenyl)propanamide
CID 113135614
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623
3-(N-acetyl-2-methoxyanilino)-N-(3-acetylphenyl)propanamide
CID 113128829
3-(N-acetyl-2,4-dimethylanilino)-N-(3-acetylphenyl)propanamide
CID 113124249
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]acetyl]amino]benzoate
CID 113165514

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate (CID 113135306) is methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate?
The InChIKey is SXQNSRYEFKJQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-11(25)24(15-7-6-14(20)17(21)18(15)22)9-8-16(26)23-13-5-3-4-12(10-13)19(27)28-2/h3-7,10H,8-9H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate?
methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate has a molecular weight of 394.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate is sourced from PubChem (CID 113135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).