[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C17H17F3N4O7 — CID 46786764

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O7/c1-8(31-12(25)7-23-14(27)16(2,3)22-15(23)28)13(26)21-11-5-4-9(24(29)30)6-10(11)17(18,19)20/h4-6,8H,7H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyPPNPXSKISUIPHV-UHFFFAOYSA-N
MW446.34 g/mol
LogP1.81
Rot. Bonds6

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 46786764) has the molecular formula C17H17F3N4O7 and a molecular weight of 446.34 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID46786764
Molecular FormulaC17H17F3N4O7
Molecular Weight446.34 g/mol
Exact Mass446.10
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC(OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H17F3N4O7/c1-8(31-12(25)7-23-14(27)16(2,3)22-15(23)28)13(26)21-11-5-4-9(24(29)30)6-10(11)17(18,19)20/h4-6,8H,7H2,1-3H3,(H,21,26)(H,22,28)
InChIKeyPPNPXSKISUIPHV-UHFFFAOYSA-N
XLogP1.81
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55315011
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46786760
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 16569736
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 46806262
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 5038440
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 46786764) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is CC(OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is PPNPXSKISUIPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O7/c1-8(31-12(25)7-23-14(27)16(2,3)22-15(23)28)13(26)21-11-5-4-9(24(29)30)6-10(11)17(18,19)20/h4-6,8H,7H2,1-3H3,(H,21,26)(H,22,28).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 446.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 46786764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).