N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide

C17H15FN4O3 — CID 95782040

IUPACN-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)N[C@@H](C#N)c1ccccc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3/c1-21(15-8-4-5-9-16(15)22(24)25)11-17(23)20-14(10-19)12-6-2-3-7-13(12)18/h2-9,14H,11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyQGLYJRWPMPQZAD-AWEZNQCLSA-N
MW342.33 g/mol
LogP2.55
Rot. Bonds6

About N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide

N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide (PubChem CID 95782040) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide
PubChem CID95782040
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide
SMILESCN(CC(=O)N[C@@H](C#N)c1ccccc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3/c1-21(15-8-4-5-9-16(15)22(24)25)11-17(23)20-14(10-19)12-6-2-3-7-13(12)18/h2-9,14H,11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyQGLYJRWPMPQZAD-AWEZNQCLSA-N
XLogP2.55
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
N-(2-amino-1-cyclopropylethyl)-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119615260
N-(1-amino-2-methylpropan-2-yl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119523219
N-[(S)-cyano-(2-fluorophenyl)methyl]-3-propan-2-yloxypropanamide
CID 95617367
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
N-[cyano-(2-fluorophenyl)methyl]-2-(3,5-dimethylpyrazolidin-4-yl)acetamide
CID 164643765
4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
CID 119253503
N-(2-cyclopentyl-2-hydroxyethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 111477726
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide?
The IUPAC name of N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide (CID 95782040) is N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide?
The canonical SMILES for N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide is CN(CC(=O)N[C@@H](C#N)c1ccccc1F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide?
The InChIKey is QGLYJRWPMPQZAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-21(15-8-4-5-9-16(15)22(24)25)11-17(23)20-14(10-19)12-6-2-3-7-13(12)18/h2-9,14H,11H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide?
N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide has a molecular weight of 342.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyano-(2-fluorophenyl)methyl]-2-(N-methyl-2-nitroanilino)acetamide is sourced from PubChem (CID 95782040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).