N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide

C22H25FN4O4 — CID 42961889

IUPACN-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCCC3C)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O4/c1-14-6-7-16(11-20(14)27(30)31)22(29)25-19-12-17(8-9-18(19)23)24-21(28)13-26-10-4-3-5-15(26)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyRRNWDJSHZYDHLZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.11
Rot. Bonds6

About N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide

N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 42961889) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide
PubChem CID42961889
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCCC3C)ccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O4/c1-14-6-7-16(11-20(14)27(30)31)22(29)25-19-12-17(8-9-18(19)23)24-21(28)13-26-10-4-3-5-15(26)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyRRNWDJSHZYDHLZ-UHFFFAOYSA-N
XLogP4.11
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
N-(3-bromo-4-methylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583157
N-(3-chloro-4-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655154
N-(2,5-difluorophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 16554820
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8583375
N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 146076064
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
N-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583353
N-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 42890543
N-(4-iodophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697962
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583329
N-(2-fluoro-4-methylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583449

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide (CID 42961889) is N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCCC3C)ccc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is RRNWDJSHZYDHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14-6-7-16(11-20(14)27(30)31)22(29)25-19-12-17(8-9-18(19)23)24-21(28)13-26-10-4-3-5-15(26)2/h6-9,11-12,15H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide?
N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 428.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42961889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).