1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide

C21H19F3N6O3 — CID 112827683

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1-n1ccnn1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)15-5-6-18(19(13-15)30(32)33)28-10-7-14(8-11-28)20(31)26-16-3-1-2-4-17(16)29-12-9-25-27-29/h1-6,9,12-14H,7-8,10-11H2,(H,26,31)
InChIKeyYGSKFVOWJOZKFR-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide

1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 112827683) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID112827683
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1-n1ccnn1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)15-5-6-18(19(13-15)30(32)33)28-10-7-14(8-11-28)20(31)26-16-3-1-2-4-17(16)29-12-9-25-27-29/h1-6,9,12-14H,7-8,10-11H2,(H,26,31)
InChIKeyYGSKFVOWJOZKFR-UHFFFAOYSA-N
XLogP4.05
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
N-(2,5-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681545
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621
N-(3-fluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26579221
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55705510
N-(4-methylsulfanylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 27365291
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886
N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42932024
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-(5-chloro-2-methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26582381

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide (CID 112827683) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccccc1-n1ccnn1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is YGSKFVOWJOZKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-21(23,24)15-5-6-18(19(13-15)30(32)33)28-10-7-14(8-11-28)20(31)26-16-3-1-2-4-17(16)29-12-9-25-27-29/h1-6,9,12-14H,7-8,10-11H2,(H,26,31).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide?
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-N-[2-(triazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 112827683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).