2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C37H32F3N3O3 — CID 58428492

About 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428492) has the molecular formula C37H32F3N3O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428492
• Molecular Formula: C37H32F3N3O3
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.24
• IUPAC Name: 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C37H32F3N3O3/c1-24-7-5-6-10-30(24)22-32(44)29-14-12-28(13-15-29)31-16-11-25(23-41-31)21-33(45)34-35(37(38,39)40)42-36(46-34)43-19-17-27(18-20-43)26-8-3-2-4-9-26/h2-16,23,27H,17-22H2,1H3
• InChIKey: HMGVLRMEUWSEKB-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428492) is 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1.

What is the InChIKey of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is HMGVLRMEUWSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N3O3/c1-24-7-5-6-10-30(24)22-32(44)29-14-12-28(13-15-29)31-16-11-25(23-41-31)21-33(45)34-35(37(38,39)40)42-36(46-34)43-19-17-27(18-20-43)26-8-3-2-4-9-26/h2-16,23,27H,17-22H2,1H3.

What are the key properties of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 623.68 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).