5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide

C14H18FN3O3 — CID 120553465

IUPAC5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
SMILESCc1cc(F)cc(C(=O)NC2CCNCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O3/c1-8-5-10(15)6-11(13(8)18(20)21)14(19)17-12-3-4-16-7-9(12)2/h5-6,9,12,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyKNUYXFVFQTZKRM-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.77
Rot. Bonds3

About 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide

5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide (PubChem CID 120553465) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
PubChem CID120553465
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
SMILESCc1cc(F)cc(C(=O)NC2CCNCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O3/c1-8-5-10(15)6-11(13(8)18(20)21)14(19)17-12-3-4-16-7-9(12)2/h5-6,9,12,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyKNUYXFVFQTZKRM-UHFFFAOYSA-N
XLogP1.77
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.77
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

2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
2,5-difluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516939
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-methyl-2-nitrobenzamide
CID 119459081
2,4,6-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516935
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2,4-difluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79887319
2-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)benzamide
CID 81480777
3-fluoro-5-methyl-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120555221
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
5-fluoro-3-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119558950
2-methyl-N-[(3R,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516930

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide (CID 120553465) is 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide is Cc1cc(F)cc(C(=O)NC2CCNCC2C)c1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide?
The InChIKey is KNUYXFVFQTZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-8-5-10(15)6-11(13(8)18(20)21)14(19)17-12-3-4-16-7-9(12)2/h5-6,9,12,16H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide?
5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide has a molecular weight of 295.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 120553465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).