N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

C21H23FN4O4 — CID 24978691

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H23FN4O4/c1-24(14-20(27)23-16-7-5-6-15(22)12-16)21(28)18-13-17(26(29)30)8-9-19(18)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,23,27)
InChIKeyHSMAJJIINYFYHF-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 24978691) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID24978691
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H23FN4O4/c1-24(14-20(27)23-16-7-5-6-15(22)12-16)21(28)18-13-17(26(29)30)8-9-19(18)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,23,27)
InChIKeyHSMAJJIINYFYHF-UHFFFAOYSA-N
XLogP3.43
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55331422
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 32590427
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066998
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (CID 24978691) is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is HSMAJJIINYFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-24(14-20(27)23-16-7-5-6-15(22)12-16)21(28)18-13-17(26(29)30)8-9-19(18)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,23,27).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 414.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 24978691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).