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

C13H17FN4O3 — CID 120556694

IUPAC2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCC1CNCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H17FN4O3/c1-7-6-16-3-2-10(7)17-13(19)9-4-8(14)5-11(12(9)15)18(20)21/h4-5,7,10,16H,2-3,6,15H2,1H3,(H,17,19)
InChIKeyRHDYYFRICVLAPC-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.04
Rot. Bonds3

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

2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 120556694) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID120556694
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCC1CNCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H17FN4O3/c1-7-6-16-3-2-10(7)17-13(19)9-4-8(14)5-11(12(9)15)18(20)21/h4-5,7,10,16H,2-3,6,15H2,1H3,(H,17,19)
InChIKeyRHDYYFRICVLAPC-UHFFFAOYSA-N
XLogP1.04
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(2,3-dimethylcyclopentyl)-5-fluoro-3-nitrobenzamide
CID 107123224
5-fluoro-3-methyl-N-(3-methylpiperidin-4-yl)-2-nitrobenzamide
CID 120553465
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 107123005
2,5-difluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516939
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
2,4,6-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516935
2,4-difluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 79887319
5-chloro-2-fluoro-N-(3-methylpiperidin-4-yl)benzamide
CID 120557983

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide (CID 120556694) is 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide is CC1CNCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is RHDYYFRICVLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-7-6-16-3-2-10(7)17-13(19)9-4-8(14)5-11(12(9)15)18(20)21/h4-5,7,10,16H,2-3,6,15H2,1H3,(H,17,19).
What are the key properties of 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 296.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 120556694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).