N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide

C20H22FN3O3 — CID 86965404

IUPACN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3cccc([N+](=O)[O-])c3C)C2)c1
InChIInChI=1S/C20H22FN3O3/c1-13-8-9-17(21)19(11-13)23-10-4-5-15(12-23)22-20(25)16-6-3-7-18(14(16)2)24(26)27/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,22,25)
InChIKeyAVAGYMKIEPZMSN-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide (PubChem CID 86965404) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
PubChem CID86965404
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)c3cccc([N+](=O)[O-])c3C)C2)c1
InChIInChI=1S/C20H22FN3O3/c1-13-8-9-17(21)19(11-13)23-10-4-5-15(12-23)22-20(25)16-6-3-7-18(14(16)2)24(26)27/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,22,25)
InChIKeyAVAGYMKIEPZMSN-UHFFFAOYSA-N
XLogP3.75
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methylsulfonyl-5-nitrobenzamide
CID 86965282
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-5-nitro-1H-indazole-3-carboxamide
CID 86966221
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-methoxythiophene-2-carboxamide
CID 86965351
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-hydroxy-5-(propanoylamino)benzamide
CID 86967206
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86967320
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
(3R)-N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-hydroxythiolane-3-carboxamide
CID 97330646
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide (CID 86965404) is N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide is Cc1ccc(F)c(N2CCCC(NC(=O)c3cccc([N+](=O)[O-])c3C)C2)c1.
What is the InChIKey of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is AVAGYMKIEPZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-13-8-9-17(21)19(11-13)23-10-4-5-15(12-23)22-20(25)16-6-3-7-18(14(16)2)24(26)27/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide?
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 371.41 g/mol, XLogP of 3.75, 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-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 86965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).