[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C21H16ClF3N2O5 — CID 55380388

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)oc2ccc(Cl)cc12
InChIInChI=1S/C21H16ClF3N2O5/c1-9-12-7-11(22)3-6-15(12)32-19(9)21(30)31-10(2)20(29)26-8-16(28)27-14-5-4-13(23)17(24)18(14)25/h3-7,10H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCFHKLXWKEXFRTA-UHFFFAOYSA-N
MW468.82 g/mol
LogP4.11
Rot. Bonds6

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55380388) has the molecular formula C21H16ClF3N2O5 and a molecular weight of 468.82 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55380388
Molecular FormulaC21H16ClF3N2O5
Molecular Weight468.82 g/mol
Exact Mass468.07
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)oc2ccc(Cl)cc12
InChIInChI=1S/C21H16ClF3N2O5/c1-9-12-7-11(22)3-6-15(12)32-19(9)21(30)31-10(2)20(29)26-8-16(28)27-14-5-4-13(23)17(24)18(14)25/h3-7,10H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCFHKLXWKEXFRTA-UHFFFAOYSA-N
XLogP4.11
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555573
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109
[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
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[(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-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [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) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)oc2ccc(Cl)cc12.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is CFHKLXWKEXFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O5/c1-9-12-7-11(22)3-6-15(12)32-19(9)21(30)31-10(2)20(29)26-8-16(28)27-14-5-4-13(23)17(24)18(14)25/h3-7,10H,8H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 468.82 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55380388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).