N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

C23H26ClN3O4 — CID 24758633

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O4/c1-15(2)21(25-22(28)18-4-3-5-20(14-18)27(30)31)23(29)26-12-10-17(11-13-26)16-6-8-19(24)9-7-16/h3-9,14-15,17,21H,10-13H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyDVXXHHBCRXMOCF-OAQYLSRUSA-N
MW443.93 g/mol
LogP4.41
Rot. Bonds6

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 24758633) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID24758633
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O4/c1-15(2)21(25-22(28)18-4-3-5-20(14-18)27(30)31)23(29)26-12-10-17(11-13-26)16-6-8-19(24)9-7-16/h3-9,14-15,17,21H,10-13H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyDVXXHHBCRXMOCF-OAQYLSRUSA-N
XLogP4.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.41
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

[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
CID 67300181
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 143524766
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4,6-trimethylbenzamide;methane
CID 158727235
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
[3-[[4-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]boronic acid
CID 68850355

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 24758633) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is DVXXHHBCRXMOCF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-15(2)21(25-22(28)18-4-3-5-20(14-18)27(30)31)23(29)26-12-10-17(11-13-26)16-6-8-19(24)9-7-16/h3-9,14-15,17,21H,10-13H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 443.93 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 24758633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).