N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide

C19H20FN3O3 — CID 47053983

IUPACN-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H20FN3O3/c1-13-4-2-3-5-16(13)19(24)21-14-8-10-22(11-9-14)18-7-6-15(23(25)26)12-17(18)20/h2-7,12,14H,8-11H2,1H3,(H,21,24)
InChIKeyFSSBDTIINDJOIW-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.44
Rot. Bonds4

About N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide

N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide (PubChem CID 47053983) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
PubChem CID47053983
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC NameN-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H20FN3O3/c1-13-4-2-3-5-16(13)19(24)21-14-8-10-22(11-9-14)18-7-6-15(23(25)26)12-17(18)20/h2-7,12,14H,8-11H2,1H3,(H,21,24)
InChIKeyFSSBDTIINDJOIW-UHFFFAOYSA-N
XLogP3.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-nitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830352
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-2-methylbenzamide
CID 136577669
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
CID 55688847
benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
CID 172590969
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide (CID 47053983) is N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide?
The InChIKey is FSSBDTIINDJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-13-4-2-3-5-16(13)19(24)21-14-8-10-22(11-9-14)18-7-6-15(23(25)26)12-17(18)20/h2-7,12,14H,8-11H2,1H3,(H,21,24).
What are the key properties of N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide?
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide has a molecular weight of 357.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 47053983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).