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

C31H27F4N3O3 — CID 58428892

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

2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428892) has the molecular formula C31H27F4N3O3 and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428892
• Molecular Formula: C31H27F4N3O3
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5F)cc4)cn3)o2)C1
• InChI: InChI=1S/C31H27F4N3O3/c1-19-5-4-14-38(18-19)30-37-29(31(33,34)35)28(41-30)27(40)16-24-13-12-23(17-36-24)20-8-10-21(11-9-20)26(39)15-22-6-2-3-7-25(22)32/h2-3,6-13,17,19H,4-5,14-16,18H2,1H3
• InChIKey: GIZIQLPTTCLGDK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428892) is 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

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

The canonical SMILES for 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5F)cc4)cn3)o2)C1.

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

The InChIKey is GIZIQLPTTCLGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N3O3/c1-19-5-4-14-38(18-19)30-37-29(31(33,34)35)28(41-30)27(40)16-24-13-12-23(17-36-24)20-8-10-21(11-9-20)26(39)15-22-6-2-3-7-25(22)32/h2-3,6-13,17,19H,4-5,14-16,18H2,1H3.

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

2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 565.57 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-(2-fluorophenyl)acetyl]phenyl]-2-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).