6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide

C21H18F3N3O5 — CID 19170204

IUPAC6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)13-6-4-7-14(12-13)25-17(28)10-2-1-3-11-26-19(29)15-8-5-9-16(27(31)32)18(15)20(26)30/h4-9,12H,1-3,10-11H2,(H,25,28)
InChIKeyOVKVCWCVYMNYPP-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.41
Rot. Bonds8

About 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 19170204) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

Compound Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
PubChem CID19170204
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)13-6-4-7-14(12-13)25-17(28)10-2-1-3-11-26-19(29)15-8-5-9-16(27(31)32)18(15)20(26)30/h4-9,12H,1-3,10-11H2,(H,25,28)
InChIKeyOVKVCWCVYMNYPP-UHFFFAOYSA-N
XLogP4.41
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113202215
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
CID 108731975

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The IUPAC name of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide (CID 19170204) is 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide.
What is the SMILES notation for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The canonical SMILES for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
The InChIKey is OVKVCWCVYMNYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c22-21(23,24)13-6-4-7-14(12-13)25-17(28)10-2-1-3-11-26-19(29)15-8-5-9-16(27(31)32)18(15)20(26)30/h4-9,12H,1-3,10-11H2,(H,25,28).
What are the key properties of 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide?
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 449.39 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 19170204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).