2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone

C36H38F3N5O4 — CID 58428948

About 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone

2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58428948) has the molecular formula C36H38F3N5O4 and a molecular weight of 661.73 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 58428948
• Molecular Formula: C36H38F3N5O4
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.29
• IUPAC Name: 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C36H38F3N5O4/c1-23-8-9-24(2)28(20-23)31(46)34(47)43-18-16-42(17-19-43)30-11-10-25(22-40-30)21-29(45)32-33(36(37,38)39)41-35(48-32)44-14-12-27(13-15-44)26-6-4-3-5-7-26/h3-11,20,22,27,31,46H,12-19,21H2,1-2H3
• InChIKey: XCVZQWQHMGPOOI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 58428948) is 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone is Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is XCVZQWQHMGPOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c1-23-8-9-24(2)28(20-23)31(46)34(47)43-18-16-42(17-19-43)30-11-10-25(22-40-30)21-29(45)32-33(36(37,38)39)41-35(48-32)44-14-12-27(13-15-44)26-6-4-3-5-7-26/h3-11,20,22,27,31,46H,12-19,21H2,1-2H3.

What are the key properties of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 661.73 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58428948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).