[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C19H18F3N3O5S — CID 55315455

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C19H18F3N3O5S/c1-9-3-6-13(31-9)19(29)24-8-15(27)30-10(2)18(28)23-7-14(26)25-12-5-4-11(20)16(21)17(12)22/h3-6,10H,7-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyCAJBOBOELCWHGN-UHFFFAOYSA-N
MW457.43 g/mol
LogP1.89
Rot. Bonds8

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 55315455) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID55315455
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C19H18F3N3O5S/c1-9-3-6-13(31-9)19(29)24-8-15(27)30-10(2)18(28)23-7-14(26)25-12-5-4-11(20)16(21)17(12)22/h3-6,10H,7-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyCAJBOBOELCWHGN-UHFFFAOYSA-N
XLogP1.89
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42979813
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808033
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837917
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-pyridin-4-ylbutanoate
CID 71846933
4-(5-methylthiophen-2-yl)-4-oxo-N-(2,3,4-trifluorophenyl)butanamide
CID 78802755
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18209907
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18283297
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 98417387
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55323574
[(2S)-4-methylpentan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 97006868

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 55315455) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is CAJBOBOELCWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-9-3-6-13(31-9)19(29)24-8-15(27)30-10(2)18(28)23-7-14(26)25-12-5-4-11(20)16(21)17(12)22/h3-6,10H,7-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 457.43 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 55315455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).