[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C20H20F3N3O7 — CID 26058054

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H20F3N3O7/c1-10(25-17(28)12-4-2-3-5-13(12)18(25)29)19(30)33-9-16(27)24-15-7-6-11(26(31)32)8-14(15)20(21,22)23/h6-8,10,12-13H,2-5,9H2,1H3,(H,24,27)/t10-,12-,13+/m0/s1
InChIKeyYNPZIWDFOTYFEA-WCFLWFBJSA-N
MW471.39 g/mol
LogP2.66
Rot. Bonds6

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 26058054) has the molecular formula C20H20F3N3O7 and a molecular weight of 471.39 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID26058054
Molecular FormulaC20H20F3N3O7
Molecular Weight471.39 g/mol
Exact Mass471.13
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H20F3N3O7/c1-10(25-17(28)12-4-2-3-5-13(12)18(25)29)19(30)33-9-16(27)24-15-7-6-11(26(31)32)8-14(15)20(21,22)23/h6-8,10,12-13H,2-5,9H2,1H3,(H,24,27)/t10-,12-,13+/m0/s1
InChIKeyYNPZIWDFOTYFEA-WCFLWFBJSA-N
XLogP2.66
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324230
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846893
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 46610638
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 26058054) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is YNPZIWDFOTYFEA-WCFLWFBJSA-N. The full InChI is InChI=1S/C20H20F3N3O7/c1-10(25-17(28)12-4-2-3-5-13(12)18(25)29)19(30)33-9-16(27)24-15-7-6-11(26(31)32)8-14(15)20(21,22)23/h6-8,10,12-13H,2-5,9H2,1H3,(H,24,27)/t10-,12-,13+/m0/s1.
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 471.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 26058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).