N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H15FN4O6 — CID 55538037

IUPACN-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(=O)Nc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1F
InChIInChI=1S/C19H15FN4O6/c1-9(17(26)22-11-6-7-13(20)14(8-11)21-10(2)25)23-18(27)12-4-3-5-15(24(29)30)16(12)19(23)28/h3-9H,1-2H3,(H,21,25)(H,22,26)
InChIKeyKNWSQCWHNGYUKU-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.32
Rot. Bonds5

About N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55538037) has the molecular formula C19H15FN4O6 and a molecular weight of 414.35 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55538037
Molecular FormulaC19H15FN4O6
Molecular Weight414.35 g/mol
Exact Mass414.10
IUPAC NameN-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(=O)Nc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1F
InChIInChI=1S/C19H15FN4O6/c1-9(17(26)22-11-6-7-13(20)14(8-11)21-10(2)25)23-18(27)12-4-3-5-15(24(29)30)16(12)19(23)28/h3-9H,1-2H3,(H,21,25)(H,22,26)
InChIKeyKNWSQCWHNGYUKU-UHFFFAOYSA-N
XLogP2.32
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.32
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55538037) is N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(=O)Nc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is KNWSQCWHNGYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O6/c1-9(17(26)22-11-6-7-13(20)14(8-11)21-10(2)25)23-18(27)12-4-3-5-15(24(29)30)16(12)19(23)28/h3-9H,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 414.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55538037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).