2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C25H17F3N4O7 — CID 2958968

IUPAC2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(F)(F)F)C2=O
InChIInChI=1S/C25H17F3N4O7/c26-25(27,28)18-3-1-2-4-20(18)30-21(33)17-12-14(32(38)39)6-8-19(17)29-9-10-31-22(34)15-7-5-13(24(36)37)11-16(15)23(31)35/h1-8,11-12,29H,9-10H2,(H,30,33)(H,36,37)
InChIKeyXHJWCLBPYITXOV-UHFFFAOYSA-N
MW542.43 g/mol
LogP4.27
Rot. Bonds8

About 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2958968) has the molecular formula C25H17F3N4O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2958968
Molecular FormulaC25H17F3N4O7
Molecular Weight542.43 g/mol
Exact Mass542.10
IUPAC Name2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(F)(F)F)C2=O
InChIInChI=1S/C25H17F3N4O7/c26-25(27,28)18-3-1-2-4-20(18)30-21(33)17-12-14(32(38)39)6-8-19(17)29-9-10-31-22(34)15-7-5-13(24(36)37)11-16(15)23(31)35/h1-8,11-12,29H,9-10H2,(H,30,33)(H,36,37)
InChIKeyXHJWCLBPYITXOV-UHFFFAOYSA-N
XLogP4.27
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.27
H-Bond Donors ≤ 53
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

4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
1-(2-methylphenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890068
2-hydroxy-5-nitro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 141401924
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 157365653
2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
CID 7348915
[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
4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730226
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 2958968) is 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(F)(F)F)C2=O.
What is the InChIKey of 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XHJWCLBPYITXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O7/c26-25(27,28)18-3-1-2-4-20(18)30-21(33)17-12-14(32(38)39)6-8-19(17)29-9-10-31-22(34)15-7-5-13(24(36)37)11-16(15)23(31)35/h1-8,11-12,29H,9-10H2,(H,30,33)(H,36,37).
What are the key properties of 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 542.43 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2958968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).