N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide

C20H19F3N6O3 — CID 133345653

About N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide

N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide (PubChem CID 133345653) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide
• PubChem CID: 133345653
• Molecular Formula: C20H19F3N6O3
• Molecular Weight: 448.41 g/mol
• Exact Mass: 448.15
• IUPAC Name: N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide
• SMILES: CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
• InChI: InChI=1S/C20H19F3N6O3/c1-24-19(30)15-9-14(29(31)32)5-6-16(15)27-8-2-3-12(10-27)18-26-25-17-7-4-13(11-28(17)18)20(21,22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,24,30)
• InChIKey: WZCUVPQIQNGICN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide?

The IUPAC name of N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide (CID 133345653) is N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide?

The canonical SMILES for N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1.

What is the InChIKey of N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide?

The InChIKey is WZCUVPQIQNGICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-24-19(30)15-9-14(29(31)32)5-6-16(15)27-8-2-3-12(10-27)18-26-25-17-7-4-13(11-28(17)18)20(21,22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,24,30).

What are the key properties of N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide?

N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide has a molecular weight of 448.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 133345653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).