N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide

C15H11F2N3O4 — CID 97309297

IUPACN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
SMILESNC(=O)[C@@H](NC(=O)c1ccc(F)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H11F2N3O4/c16-9-3-1-8(2-4-9)13(14(18)21)19-15(22)11-6-5-10(17)7-12(11)20(23)24/h1-7,13H,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyPEWWRNFZYLLAAS-ZDUSSCGKSA-N
MW335.27 g/mol
LogP1.83
Rot. Bonds5

About N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide

N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide (PubChem CID 97309297) has the molecular formula C15H11F2N3O4 and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
PubChem CID97309297
Molecular FormulaC15H11F2N3O4
Molecular Weight335.27 g/mol
Exact Mass335.07
IUPAC NameN-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
SMILESNC(=O)[C@@H](NC(=O)c1ccc(F)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H11F2N3O4/c16-9-3-1-8(2-4-9)13(14(18)21)19-15(22)11-6-5-10(17)7-12(11)20(23)24/h1-7,13H,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyPEWWRNFZYLLAAS-ZDUSSCGKSA-N
XLogP1.83
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 113485000
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524
methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
CID 133476214
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
2-(2,6-difluoro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 122143004
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-(5-amino-2-fluorophenyl)-4-fluoro-2-nitrobenzamide
CID 115736636
4-fluoro-N-(6-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 104820949
4-fluoro-2-nitrobenzenecarboximidamide
CID 53404311
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide (CID 97309297) is N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide is NC(=O)[C@@H](NC(=O)c1ccc(F)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide?
The InChIKey is PEWWRNFZYLLAAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11F2N3O4/c16-9-3-1-8(2-4-9)13(14(18)21)19-15(22)11-6-5-10(17)7-12(11)20(23)24/h1-7,13H,(H2,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide?
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide has a molecular weight of 335.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 97309297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).