2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide

C14H16Cl3N3O3 — CID 1204588

IUPAC2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide
SMILESO=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16Cl3N3O3/c15-14(16,17)13(19-8-4-1-5-9-19)18-12(21)10-6-2-3-7-11(10)20(22)23/h2-3,6-7,13H,1,4-5,8-9H2,(H,18,21)/t13-/m0/s1
InChIKeyCUJDDYGWCFJOSR-ZDUSSCGKSA-N
MW380.66 g/mol
LogP3.51
Rot. Bonds4

About 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide

2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide (PubChem CID 1204588) has the molecular formula C14H16Cl3N3O3 and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide
PubChem CID1204588
Molecular FormulaC14H16Cl3N3O3
Molecular Weight380.66 g/mol
Exact Mass379.03
IUPAC Name2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide
SMILESO=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16Cl3N3O3/c15-14(16,17)13(19-8-4-1-5-9-19)18-12(21)10-6-2-3-7-11(10)20(22)23/h2-3,6-7,13H,1,4-5,8-9H2,(H,18,21)/t13-/m0/s1
InChIKeyCUJDDYGWCFJOSR-ZDUSSCGKSA-N
XLogP3.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
CID 44723769
2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide?
The IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide (CID 1204588) is 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide?
The canonical SMILES for 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide is O=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide?
The InChIKey is CUJDDYGWCFJOSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16Cl3N3O3/c15-14(16,17)13(19-8-4-1-5-9-19)18-12(21)10-6-2-3-7-11(10)20(22)23/h2-3,6-7,13H,1,4-5,8-9H2,(H,18,21)/t13-/m0/s1.
What are the key properties of 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide?
2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide has a molecular weight of 380.66 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide is sourced from PubChem (CID 1204588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).