[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate

C18H13BrF4N2O4 — CID 46611062

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)ccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13BrF4N2O4/c1-8(29-18(28)10-6-9(20)2-3-11(10)19)17(27)24-7-14(26)25-13-5-4-12(21)15(22)16(13)23/h2-6,8H,7H2,1H3,(H,24,27)(H,25,26)
InChIKeyWPNYUWXVSDIGCA-UHFFFAOYSA-N
MW477.21 g/mol
LogP3.31
Rot. Bonds6

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 46611062) has the molecular formula C18H13BrF4N2O4 and a molecular weight of 477.21 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID46611062
Molecular FormulaC18H13BrF4N2O4
Molecular Weight477.21 g/mol
Exact Mass476.00
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)ccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13BrF4N2O4/c1-8(29-18(28)10-6-9(20)2-3-11(10)19)17(27)24-7-14(26)25-13-5-4-12(21)15(22)16(13)23/h2-6,8H,7H2,1H3,(H,24,27)(H,25,26)
InChIKeyWPNYUWXVSDIGCA-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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] 2,4-dimethylbenzoate
CID 6915116
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6216226
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984656
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55380388
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681

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-bromo-5-fluorobenzoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate (CID 46611062) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate is CC(OC(=O)c1cc(F)ccc1Br)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-bromo-5-fluorobenzoate?
The InChIKey is WPNYUWXVSDIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N2O4/c1-8(29-18(28)10-6-9(20)2-3-11(10)19)17(27)24-7-14(26)25-13-5-4-12(21)15(22)16(13)23/h2-6,8H,7H2,1H3,(H,24,27)(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-bromo-5-fluorobenzoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 477.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-bromo-5-fluorobenzoate is sourced from PubChem (CID 46611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).