[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C21H24F3N3O5 — CID 4299354

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)15-1-2-16(17(6-15)27(30)31)25-10-19(29)32-11-18(28)26-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14,25H,3-5,7-11H2,(H,26,28)
InChIKeyTUVVWROBIHVHEF-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.65
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 4299354) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID4299354
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)15-1-2-16(17(6-15)27(30)31)25-10-19(29)32-11-18(28)26-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14,25H,3-5,7-11H2,(H,26,28)
InChIKeyTUVVWROBIHVHEF-UHFFFAOYSA-N
XLogP3.65
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16591950
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 3450331
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 4299354) is [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(COC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is TUVVWROBIHVHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c22-21(23,24)15-1-2-16(17(6-15)27(30)31)25-10-19(29)32-11-18(28)26-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14,25H,3-5,7-11H2,(H,26,28).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 455.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 4299354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).