1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone

C21H24F3N3O3 — CID 166854844

About 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone

1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 166854844) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• PubChem CID: 166854844
• Molecular Formula: C21H24F3N3O3
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2onc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C21H24F3N3O3/c1-13(28)27-11-8-18-16(12-27)19(25-30-18)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24/h2-5,14,20,29H,6-12H2,1H3
• InChIKey: MKAKISHKFVVVTP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone (CID 166854844) is 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2onc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?

The InChIKey is MKAKISHKFVVVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-13(28)27-11-8-18-16(12-27)19(25-30-18)20(29)26-9-6-14(7-10-26)15-4-2-3-5-17(15)21(22,23)24/h2-5,14,20,29H,6-12H2,1H3.

What are the key properties of 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?

1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 423.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 166854844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).