N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide

C22H26FN3O3 — CID 57331232

IUPACN-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide
SMILESCCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-25-13-11-16(12-14-25)15-21(17-3-7-19(23)8-4-17)24-22(27)18-5-9-20(10-6-18)26(28)29/h3-10,16,21H,2,11-15H2,1H3,(H,24,27)
InChIKeySTSQHGMNQPXBLZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.33
Rot. Bonds7

About N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide

N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide (PubChem CID 57331232) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide
PubChem CID57331232
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide
SMILESCCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-25-13-11-16(12-14-25)15-21(17-3-7-19(23)8-4-17)24-22(27)18-5-9-20(10-6-18)26(28)29/h3-10,16,21H,2,11-15H2,1H3,(H,24,27)
InChIKeySTSQHGMNQPXBLZ-UHFFFAOYSA-N
XLogP4.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.33
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

SK-7041
CID 6918714
LY 188544
CID 126157
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-Methyl-4-nitrobenzamide
CID 347921
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 157049312
4-Amino-N-(1-methyl-2-phenyl-ethyl)-benzamide
CID 2845137
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide (CID 57331232) is N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide is CCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide?
The InChIKey is STSQHGMNQPXBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-2-25-13-11-16(12-14-25)15-21(17-3-7-19(23)8-4-17)24-22(27)18-5-9-20(10-6-18)26(28)29/h3-10,16,21H,2,11-15H2,1H3,(H,24,27).
What are the key properties of N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide?
N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide has a molecular weight of 399.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylpiperidin-4-yl)-1-(4-fluorophenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 57331232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).