[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C21H16F3N3O5 — CID 41185478

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H16F3N3O5/c1-11-19(27-20(32-11)12-5-3-2-4-6-12)21(30)31-10-16(29)25-9-15(28)26-14-8-7-13(22)17(23)18(14)24/h2-8H,9-10H2,1H3,(H,25,29)(H,26,28)
InChIKeyRJDOVVYDIQOBCF-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.98
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 41185478) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID41185478
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H16F3N3O5/c1-11-19(27-20(32-11)12-5-3-2-4-6-12)21(30)31-10-16(29)25-9-15(28)26-14-8-7-13(22)17(23)18(14)24/h2-8H,9-10H2,1H3,(H,25,29)(H,26,28)
InChIKeyRJDOVVYDIQOBCF-UHFFFAOYSA-N
XLogP2.98
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727368
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726332
[2-oxo-2-(2-phenylanilino)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726467
[2-(3-methylbutylamino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2665390
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 17443218
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727433
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726552
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-benzofuran-2-carboxylate
CID 7194079
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727320
[2-(4-acetylanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727457

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 41185478) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is RJDOVVYDIQOBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-11-19(27-20(32-11)12-5-3-2-4-6-12)21(30)31-10-16(29)25-9-15(28)26-14-8-7-13(22)17(23)18(14)24/h2-8H,9-10H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 447.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 41185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).