2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C22H26F3N5O8 — CID 171670466

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 171670466) has the molecular formula C22H26F3N5O8 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 171670466
• Molecular Formula: C22H26F3N5O8
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: CC1CC1C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H18F3N5O.C6H8O7/c1-9-6-11(9)14(25)23-4-2-10(3-5-23)12-7-13(16(17,18)19)24-15(22-12)20-8-21-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11H,2-6H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: RXYQEFHTNSOEOR-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 195.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 171670466) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is CC1CC1C(=O)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

The InChIKey is RXYQEFHTNSOEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O.C6H8O7/c1-9-6-11(9)14(25)23-4-2-10(3-5-23)12-7-13(16(17,18)19)24-15(22-12)20-8-21-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11H,2-6H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?

2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 545.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 171670466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).