2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C31H33F3N8O2 — CID 58563219

About 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563219) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563219
• Molecular Formula: C31H33F3N8O2
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.27
• IUPAC Name: 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(CN4CCOCC4)CC3)c2)nn1
• InChI: InChI=1S/C31H33F3N8O2/c1-21-29(12-23(16-37-21)13-30(43)27-15-25(2-5-36-27)31(32,33)34)42-20-28(38-39-42)24-14-26(18-35-17-24)41-6-3-22(4-7-41)19-40-8-10-44-11-9-40/h2,5,12,14-18,20,22H,3-4,6-11,13,19H2,1H3
• InChIKey: SWUGSYSDGDLCMK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563219) is 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(CN4CCOCC4)CC3)c2)nn1.

What is the InChIKey of 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is SWUGSYSDGDLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-21-29(12-23(16-37-21)13-30(43)27-15-25(2-5-36-27)31(32,33)34)42-20-28(38-39-42)24-14-26(18-35-17-24)41-6-3-22(4-7-41)19-40-8-10-44-11-9-40/h2,5,12,14-18,20,22H,3-4,6-11,13,19H2,1H3.

What are the key properties of 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 606.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).