[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate

C18H16F3N3O6 — CID 42979813

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)c1ccco1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3N3O6/c1-9(30-14(26)8-23-18(28)12-3-2-6-29-12)17(27)22-7-13(25)24-11-5-4-10(19)15(20)16(11)21/h2-6,9H,7-8H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyYFQTWMXDKKTXAF-UHFFFAOYSA-N
MW427.34 g/mol
LogP1.11
Rot. Bonds8

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate (PubChem CID 42979813) has the molecular formula C18H16F3N3O6 and a molecular weight of 427.34 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
PubChem CID42979813
Molecular FormulaC18H16F3N3O6
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)c1ccco1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3N3O6/c1-9(30-14(26)8-23-18(28)12-3-2-6-29-12)17(27)22-7-13(25)24-11-5-4-10(19)15(20)16(11)21/h2-6,9H,7-8H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyYFQTWMXDKKTXAF-UHFFFAOYSA-N
XLogP1.11
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.11
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-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879966
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879875
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-pyridin-4-ylbutanoate
CID 71846933
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 9309933
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42970594
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575818
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808033
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8875512
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791748
2-(furan-2-ylmethylsulfanyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 112781027
N-[2-(2-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
CID 771844

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-(furan-2-carbonylamino)acetate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate (CID 42979813) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate is CC(OC(=O)CNC(=O)c1ccco1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate?
The InChIKey is YFQTWMXDKKTXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6/c1-9(30-14(26)8-23-18(28)12-3-2-6-29-12)17(27)22-7-13(25)24-11-5-4-10(19)15(20)16(11)21/h2-6,9H,7-8H2,1H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 427.34 g/mol, XLogP of 1.11, 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-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 42979813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).