2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride

C13H15ClF3N3O3 — CID 119428141

IUPAC2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O3.ClH/c14-13(15,16)8-3-4-10(11(6-8)19(21)22)12(20)18-9-2-1-5-17-7-9;/h3-4,6,9,17H,1-2,5,7H2,(H,18,20);1H
InChIKeyREGLIFJRRSOKLQ-UHFFFAOYSA-N
MW353.73 g/mol
LogP2.52
Rot. Bonds3

About 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride

2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 119428141) has the molecular formula C13H15ClF3N3O3 and a molecular weight of 353.73 g/mol. Its IUPAC name is 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
PubChem CID119428141
Molecular FormulaC13H15ClF3N3O3
Molecular Weight353.73 g/mol
Exact Mass353.08
IUPAC Name2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O3.ClH/c14-13(15,16)8-3-4-10(11(6-8)19(21)22)12(20)18-9-2-1-5-17-7-9;/h3-4,6,9,17H,1-2,5,7H2,(H,18,20);1H
InChIKeyREGLIFJRRSOKLQ-UHFFFAOYSA-N
XLogP2.52
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

2-bromo-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)benzamide
CID 104645323
2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
CID 96526257
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047
2-oxo-N-piperidin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide;hydrochloride
CID 119425759
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120655817
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
5-chloro-4-nitro-N-piperidin-3-ylthiophene-2-carboxamide
CID 112530952
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride (CID 119428141) is 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC1CCCNC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is REGLIFJRRSOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3.ClH/c14-13(15,16)8-3-4-10(11(6-8)19(21)22)12(20)18-9-2-1-5-17-7-9;/h3-4,6,9,17H,1-2,5,7H2,(H,18,20);1H.
What are the key properties of 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride?
2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 353.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 119428141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).