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

C31H29F3N4O3 — CID 58428701

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

2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428701) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428701
• Molecular Formula: C31H29F3N4O3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)nc2)cn1
• InChI: InChI=1S/C31H29F3N4O3/c1-19-6-5-13-38(18-19)30-37-29(31(32,33)34)28(41-30)27(40)15-24-11-9-22(16-35-24)23-10-12-25(36-17-23)26(39)14-21-8-4-3-7-20(21)2/h3-4,7-12,16-17,19H,5-6,13-15,18H2,1-2H3
• InChIKey: NEKRPFRICHBGJN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 89.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428701) is 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

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

The canonical SMILES for 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)nc2)cn1.

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

The InChIKey is NEKRPFRICHBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-19-6-5-13-38(18-19)30-37-29(31(32,33)34)28(41-30)27(40)15-24-11-9-22(16-35-24)23-10-12-25(36-17-23)26(39)14-21-8-4-3-7-20(21)2/h3-4,7-12,16-17,19H,5-6,13-15,18H2,1-2H3.

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

2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 562.59 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).