N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide

C24H28F3N7O2 — CID 67340926

About N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide

N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide (PubChem CID 67340926) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide
• PubChem CID: 67340926
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide
• SMILES: O=C(NCCN1CCOCC1)c1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
• InChI: InChI=1S/C24H28F3N7O2/c25-24(26,27)23-30-29-20-5-6-21(31-34(20)23)33-10-7-18(8-11-33)17-1-3-19(4-2-17)22(35)28-9-12-32-13-15-36-16-14-32/h1-6,18H,7-16H2,(H,28,35)
• InChIKey: DZXJHRMKAQTRFB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide (CID 67340926) is N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide?

The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide is O=C(NCCN1CCOCC1)c1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.

What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide?

The InChIKey is DZXJHRMKAQTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c25-24(26,27)23-30-29-20-5-6-21(31-34(20)23)33-10-7-18(8-11-33)17-1-3-19(4-2-17)22(35)28-9-12-32-13-15-36-16-14-32/h1-6,18H,7-16H2,(H,28,35).

What are the key properties of N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide?

N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 67340926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).