[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate

C17H19F3N2O4 — CID 7727697

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESC[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H19F3N2O4/c1-10(17(25)21-12-7-6-11(18)15(19)16(12)20)26-14(24)9-22-8-4-2-3-5-13(22)23/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)/t10-/m0/s1
InChIKeyDWVFYNJUTKXIFC-JTQLQIEISA-N
MW372.34 g/mol
LogP2.38
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727697) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727697
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESC[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H19F3N2O4/c1-10(17(25)21-12-7-6-11(18)15(19)16(12)20)26-14(24)9-22-8-4-2-3-5-13(22)23/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)/t10-/m0/s1
InChIKeyDWVFYNJUTKXIFC-JTQLQIEISA-N
XLogP2.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727264
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727582
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602294
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 8776788
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261686
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
CID 55311890

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate (CID 7727697) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate is C[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is DWVFYNJUTKXIFC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-10(17(25)21-12-7-6-11(18)15(19)16(12)20)26-14(24)9-22-8-4-2-3-5-13(22)23/h6-7,10H,2-5,8-9H2,1H3,(H,21,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 372.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).